(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol

C26H50O3Si — CID 11826285

IUPAC(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol
SMILESCC(C)[Si](O[C@@H]1[C@H](C)[C@H](O)[C@H](C)C=C([C@@H](O)C2CCCCC2)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C26H50O3Si/c1-16(2)30(17(3)4,18(5)6)29-26-20(8)23(15-19(7)24(27)21(26)9)25(28)22-13-11-10-12-14-22/h15-22,24-28H,10-14H2,1-9H3/t19-,20+,21-,24-,25+,26+/m1/s1
InChIKeyIYSHCNMGTCJTKT-HDOSMKFXSA-N
MW438.77 g/mol
LogP6.70
Rot. Bonds7

About (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol

(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol (PubChem CID 11826285) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol
PubChem CID11826285
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol
SMILESCC(C)[Si](O[C@@H]1[C@H](C)[C@H](O)[C@H](C)C=C([C@@H](O)C2CCCCC2)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C26H50O3Si/c1-16(2)30(17(3)4,18(5)6)29-26-20(8)23(15-19(7)24(27)21(26)9)25(28)22-13-11-10-12-14-22/h15-22,24-28H,10-14H2,1-9H3/t19-,20+,21-,24-,25+,26+/m1/s1
InChIKeyIYSHCNMGTCJTKT-HDOSMKFXSA-N
XLogP6.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol?
The IUPAC name of (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol (CID 11826285) is (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol.
What is the SMILES notation for (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol?
The canonical SMILES for (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol is CC(C)[Si](O[C@@H]1[C@H](C)[C@H](O)[C@H](C)C=C([C@@H](O)C2CCCCC2)[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol?
The InChIKey is IYSHCNMGTCJTKT-HDOSMKFXSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-16(2)30(17(3)4,18(5)6)29-26-20(8)23(15-19(7)24(27)21(26)9)25(28)22-13-11-10-12-14-22/h15-22,24-28H,10-14H2,1-9H3/t19-,20+,21-,24-,25+,26+/m1/s1.
What are the key properties of (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol?
(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol has a molecular weight of 438.77 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol is sourced from PubChem (CID 11826285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).