ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate

C40H76O7Si2 — CID 11285568

IUPACethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C40H76O7Si2/c1-19-42-35(41)23-32(15)36(47-49(28(8)9,29(10)11)30(12)13)38-39-37(44-40(17,18)45-39)34(24-43-38)22-20-21-31(14)33(16)46-48(25(2)3,26(4)5)27(6)7/h20-21,23,25-31,33-34,36-39H,19,22,24H2,1-18H3/b21-20+,32-23+/t31-,33+,34+,36-,37-,38+,39-/m1/s1
InChIKeyUZSVOZKRDDIPMG-OINDOGQJSA-N
MW725.21 g/mol
LogP10.75
Rot. Bonds18

About ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate

ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate (PubChem CID 11285568) has the molecular formula C40H76O7Si2 and a molecular weight of 725.21 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate
PubChem CID11285568
Molecular FormulaC40H76O7Si2
Molecular Weight725.21 g/mol
Exact Mass724.51
IUPAC Nameethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C40H76O7Si2/c1-19-42-35(41)23-32(15)36(47-49(28(8)9,29(10)11)30(12)13)38-39-37(44-40(17,18)45-39)34(24-43-38)22-20-21-31(14)33(16)46-48(25(2)3,26(4)5)27(6)7/h20-21,23,25-31,33-34,36-39H,19,22,24H2,1-18H3/b21-20+,32-23+/t31-,33+,34+,36-,37-,38+,39-/m1/s1
InChIKeyUZSVOZKRDDIPMG-OINDOGQJSA-N
XLogP10.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.21
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate with MolForge

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Related Compounds

ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
CID 134942019
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-7-allyl-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363142
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
(1R,3Z,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026906
(1R,3Z,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026911
(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026944
(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026957
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
(1R,3Z,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026970

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate (CID 11285568) is ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate is CCOC(=O)/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate?
The InChIKey is UZSVOZKRDDIPMG-OINDOGQJSA-N. The full InChI is InChI=1S/C40H76O7Si2/c1-19-42-35(41)23-32(15)36(47-49(28(8)9,29(10)11)30(12)13)38-39-37(44-40(17,18)45-39)34(24-43-38)22-20-21-31(14)33(16)46-48(25(2)3,26(4)5)27(6)7/h20-21,23,25-31,33-34,36-39H,19,22,24H2,1-18H3/b21-20+,32-23+/t31-,33+,34+,36-,37-,38+,39-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate?
ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate has a molecular weight of 725.21 g/mol, XLogP of 10.75, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate is sourced from PubChem (CID 11285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).