(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione

C32H60O5Si2 — CID 15602517

IUPAC(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/1C
InChIInChI=1S/C32H60O5Si2/c1-17-27-22(3)20-23(4)28(36-38(13,14)31(7,8)9)21(2)18-19-26(33)24(5)29(25(6)30(34)35-27)37-39(15,16)32(10,11)12/h18-21,23-25,27-29H,17H2,1-16H3/b19-18+,22-20+/t21-,23-,24-,25-,27-,28+,29+/m1/s1
InChIKeyDUWSVKKIWZLERT-QBOLNXKQSA-N
MW581.00 g/mol
LogP8.72
Rot. Bonds5

About (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione

(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione (PubChem CID 15602517) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione.

Molecular Properties

Compound Name(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
PubChem CID15602517
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Name(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/1C
InChIInChI=1S/C32H60O5Si2/c1-17-27-22(3)20-23(4)28(36-38(13,14)31(7,8)9)21(2)18-19-26(33)24(5)29(25(6)30(34)35-27)37-39(15,16)32(10,11)12/h18-21,23-25,27-29H,17H2,1-16H3/b19-18+,22-20+/t21-,23-,24-,25-,27-,28+,29+/m1/s1
InChIKeyDUWSVKKIWZLERT-QBOLNXKQSA-N
XLogP8.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione with MolForge

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Related Compounds

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid
CID 15602515
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
(4S,7R,8S,9S,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-ethenyl-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134956993
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
methyl (2E,4E,6S)-4-methyl-6-[(2S,4E,6E,10R,11R,12E,18E)-4-methyl-14,20-dioxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]hepta-2,4-dienoate
CID 59558875
methyl (2E,4E,6R)-4-methyl-6-[(2R,4E,6E,10R,11R,12E,18E)-4-methyl-14,20-dioxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]hepta-2,4-dienoate
CID 59558892

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione?
The IUPAC name of (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione (CID 15602517) is (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione.
What is the SMILES notation for (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione?
The canonical SMILES for (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/1C.
What is the InChIKey of (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione?
The InChIKey is DUWSVKKIWZLERT-QBOLNXKQSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-17-27-22(3)20-23(4)28(36-38(13,14)31(7,8)9)21(2)18-19-26(33)24(5)29(25(6)30(34)35-27)37-39(15,16)32(10,11)12/h18-21,23-25,27-29H,17H2,1-16H3/b19-18+,22-20+/t21-,23-,24-,25-,27-,28+,29+/m1/s1.
What are the key properties of (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione?
(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione has a molecular weight of 581.00 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione is sourced from PubChem (CID 15602517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).