(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol

C25H44O3Si — CID 11080314

IUPAC(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol
SMILESC=C[C@H](C)[C@H](C[C@@H](O)CCOCc1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H44O3Si/c1-9-22(8)25(28-29(19(2)3,20(4)5)21(6)7)17-24(26)15-16-27-18-23-13-11-10-12-14-23/h9-14,19-22,24-26H,1,15-18H2,2-8H3/t22-,24-,25-/m0/s1
InChIKeyATTXDBBMVWTIOL-HVCNVCAESA-N
MW420.71 g/mol
LogP6.73
Rot. Bonds14

About (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol

(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol (PubChem CID 11080314) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol.

Molecular Properties

Compound Name(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol
PubChem CID11080314
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Name(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol
SMILESC=C[C@H](C)[C@H](C[C@@H](O)CCOCc1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H44O3Si/c1-9-22(8)25(28-29(19(2)3,20(4)5)21(6)7)17-24(26)15-16-27-18-23-13-11-10-12-14-23/h9-14,19-22,24-26H,1,15-18H2,2-8H3/t22-,24-,25-/m0/s1
InChIKeyATTXDBBMVWTIOL-HVCNVCAESA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol?
The IUPAC name of (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol (CID 11080314) is (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol.
What is the SMILES notation for (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol?
The canonical SMILES for (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol is C=C[C@H](C)[C@H](C[C@@H](O)CCOCc1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol?
The InChIKey is ATTXDBBMVWTIOL-HVCNVCAESA-N. The full InChI is InChI=1S/C25H44O3Si/c1-9-22(8)25(28-29(19(2)3,20(4)5)21(6)7)17-24(26)15-16-27-18-23-13-11-10-12-14-23/h9-14,19-22,24-26H,1,15-18H2,2-8H3/t22-,24-,25-/m0/s1.
What are the key properties of (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol?
(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol has a molecular weight of 420.71 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol is sourced from PubChem (CID 11080314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).