(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol

C29H56O4Si — CID 25018687

IUPAC(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@]2(C)CC[C@H](O2)[C@@](C)(O)CC1
InChIInChI=1S/C29H56O4Si/c1-20(2)24-12-15-27(9,30)18-25(33-34(21(3)4,22(5)6)23(7)8)19-28(10)16-14-26(32-28)29(11,31)17-13-24/h12,15,20-26,30-31H,13-14,16-19H2,1-11H3/b15-12+/t24-,25+,26-,27-,28-,29-/m0/s1
InChIKeyPZKOODVWTSLJQO-KLXQVVLWSA-N
MW496.85 g/mol
LogP7.39
Rot. Bonds6

About (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol

(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol (PubChem CID 25018687) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol.

Molecular Properties

Compound Name(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol
PubChem CID25018687
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@]2(C)CC[C@H](O2)[C@@](C)(O)CC1
InChIInChI=1S/C29H56O4Si/c1-20(2)24-12-15-27(9,30)18-25(33-34(21(3)4,22(5)6)23(7)8)19-28(10)16-14-26(32-28)29(11,31)17-13-24/h12,15,20-26,30-31H,13-14,16-19H2,1-11H3/b15-12+/t24-,25+,26-,27-,28-,29-/m0/s1
InChIKeyPZKOODVWTSLJQO-KLXQVVLWSA-N
XLogP7.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 57.39
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 (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol with MolForge

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Related Compounds

(1S,2R,5S,6E,8S,10E,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-6,10-diene-2,8-diol
CID 14658907
2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 15876938
5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
CID 5250430
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 75239044
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol
CID 177427018
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
6-propan-2-yl-1-oxaspiro[2.5]oct-4-ene
CID 14758575
1-(2-methylprop-1-enyl)-4-propan-2-ylcyclohex-2-en-1-ol
CID 165498443
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 177482395
(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
CID 162922332

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol?
The IUPAC name of (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol (CID 25018687) is (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol.
What is the SMILES notation for (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol?
The canonical SMILES for (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol is CC(C)[C@H]1/C=C/[C@](C)(O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@]2(C)CC[C@H](O2)[C@@](C)(O)CC1.
What is the InChIKey of (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol?
The InChIKey is PZKOODVWTSLJQO-KLXQVVLWSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-20(2)24-12-15-27(9,30)18-25(33-34(21(3)4,22(5)6)23(7)8)19-28(10)16-14-26(32-28)29(11,31)17-13-24/h12,15,20-26,30-31H,13-14,16-19H2,1-11H3/b15-12+/t24-,25+,26-,27-,28-,29-/m0/s1.
What are the key properties of (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol?
(1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol has a molecular weight of 496.85 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6E,8R,10R,12S)-2,8,12-trimethyl-5-propan-2-yl-10-tri(propan-2-yl)silyloxy-15-oxabicyclo[10.2.1]pentadec-6-ene-2,8-diol is sourced from PubChem (CID 25018687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).