(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol

C39H74O4Si2 — CID 10078119

IUPAC(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol
SMILESCC1=C(CC/C(C)=C/CC/C(=C\C[C@@H](O)/C(=C\C(C)(C)O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C39H74O4Si2/c1-30(22-24-34-31(2)20-18-26-38(34,9)10)19-17-21-32(28-42-44(13,14)36(3,4)5)23-25-35(40)33(27-39(11,12)41)29-43-45(15,16)37(6,7)8/h19,23,27,35,40-41H,17-18,20-22,24-26,28-29H2,1-16H3/b30-19+,32-23+,33-27-/t35-/m1/s1
InChIKeySTPIICHUVNFDBD-JDCVXQNLSA-N
MW663.19 g/mol
LogP11.44
Rot. Bonds16

About (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol

(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol (PubChem CID 10078119) has the molecular formula C39H74O4Si2 and a molecular weight of 663.19 g/mol. Its IUPAC name is (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol.

Molecular Properties

Compound Name(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol
PubChem CID10078119
Molecular FormulaC39H74O4Si2
Molecular Weight663.19 g/mol
Exact Mass662.51
IUPAC Name(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol
SMILESCC1=C(CC/C(C)=C/CC/C(=C\C[C@@H](O)/C(=C\C(C)(C)O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C39H74O4Si2/c1-30(22-24-34-31(2)20-18-26-38(34,9)10)19-17-21-32(28-42-44(13,14)36(3,4)5)23-25-35(40)33(27-39(11,12)41)29-43-45(15,16)37(6,7)8/h19,23,27,35,40-41H,17-18,20-22,24-26,28-29H2,1-16H3/b30-19+,32-23+,33-27-/t35-/m1/s1
InChIKeySTPIICHUVNFDBD-JDCVXQNLSA-N
XLogP11.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.19
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol with MolForge

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Related Compounds

3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489656
(1R,5S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-1-prop-2-enylcyclohex-2-en-1-ol
CID 134865794
(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 134980794
(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-diene-1,5-diol
CID 11371296
(2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
CID 11611415
(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol
CID 22150782
4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol
CID 67929451
CID 69233361
CID 69233361
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 158713982
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 158918547
(2Z,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dien-1-ol
CID 173938184
(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-ol
CID 9972714

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol?
The IUPAC name of (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol (CID 10078119) is (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol.
What is the SMILES notation for (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol?
The canonical SMILES for (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol is CC1=C(CC/C(C)=C/CC/C(=C\C[C@@H](O)/C(=C\C(C)(C)O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol?
The InChIKey is STPIICHUVNFDBD-JDCVXQNLSA-N. The full InChI is InChI=1S/C39H74O4Si2/c1-30(22-24-34-31(2)20-18-26-38(34,9)10)19-17-21-32(28-42-44(13,14)36(3,4)5)23-25-35(40)33(27-39(11,12)41)29-43-45(15,16)37(6,7)8/h19,23,27,35,40-41H,17-18,20-22,24-26,28-29H2,1-16H3/b30-19+,32-23+,33-27-/t35-/m1/s1.
What are the key properties of (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol?
(3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol has a molecular weight of 663.19 g/mol, XLogP of 11.44, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,7E,11E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-triene-2,5-diol is sourced from PubChem (CID 10078119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).