methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate

C29H48O7Si — CID 134864646

IUPACmethyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate
SMILESCCO[C@H]1C[C@H]2CCC/C(=C\C3(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)OC)OCCO3)C2=CO1
InChIInChI=1S/C29H48O7Si/c1-9-32-27-17-22-11-10-12-23(24(22)20-33-27)18-29(34-15-16-35-29)19-25(21(2)13-14-26(30)31-6)36-37(7,8)28(3,4)5/h13-14,18,20-22,25,27H,9-12,15-17,19H2,1-8H3/b14-13-,23-18+/t21-,22+,25-,27+/m0/s1
InChIKeyLTWLLXTUKHKRKT-NCBXUKKCSA-N
MW536.78 g/mol
LogP6.27
Rot. Bonds10

About methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate

methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate (PubChem CID 134864646) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate
PubChem CID134864646
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Namemethyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate
SMILESCCO[C@H]1C[C@H]2CCC/C(=C\C3(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)OC)OCCO3)C2=CO1
InChIInChI=1S/C29H48O7Si/c1-9-32-27-17-22-11-10-12-23(24(22)20-33-27)18-29(34-15-16-35-29)19-25(21(2)13-14-26(30)31-6)36-37(7,8)28(3,4)5/h13-14,18,20-22,25,27H,9-12,15-17,19H2,1-8H3/b14-13-,23-18+/t21-,22+,25-,27+/m0/s1
InChIKeyLTWLLXTUKHKRKT-NCBXUKKCSA-N
XLogP6.27
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate with MolForge

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Related Compounds

methyl (2Z)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 101954341
methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 139249721
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate
CID 139252223
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069
7-(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-3,9,19-trien-5-one
CID 68709639
(1R,7S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90730663
methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate
CID 90757975
(1R,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 159458320
methyl (E,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate
CID 10864456
(1R,3E,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11125358
ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate
CID 11734214
(1R,3Z,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-15-methyl-7-[(E,1S)-3-[(6R)-4-methyl-3,6-dihydro-2H-pyran-6-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11767676

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate?
The IUPAC name of methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate (CID 134864646) is methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate.
What is the SMILES notation for methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate?
The canonical SMILES for methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate is CCO[C@H]1C[C@H]2CCC/C(=C\C3(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)OC)OCCO3)C2=CO1.
What is the InChIKey of methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate?
The InChIKey is LTWLLXTUKHKRKT-NCBXUKKCSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-9-32-27-17-22-11-10-12-23(24(22)20-33-27)18-29(34-15-16-35-29)19-25(21(2)13-14-26(30)31-6)36-37(7,8)28(3,4)5/h13-14,18,20-22,25,27H,9-12,15-17,19H2,1-8H3/b14-13-,23-18+/t21-,22+,25-,27+/m0/s1.
What are the key properties of methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate?
methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate has a molecular weight of 536.78 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate is sourced from PubChem (CID 134864646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).