(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one

C36H52O6Si — CID 10651352

IUPAC(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one
SMILESCC(C)[Si](OC1=C[C@@]2(CC(=O)C[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)C1)(C(C)C)C(C)C
InChIInChI=1S/C36H52O6Si/c1-27(2)43(28(3)4,29(5)6)42-35-22-34(18-20-39-26-31-15-11-8-12-16-31)41-36(24-35)23-32(37)21-33(40-36)17-19-38-25-30-13-9-7-10-14-30/h7-16,24,27-29,33-34H,17-23,25-26H2,1-6H3/t33-,34-,36+/m0/s1
InChIKeyCPQCZBLINQCBDD-IXQHYERASA-N
MW608.89 g/mol
LogP8.51
Rot. Bonds15

About (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one

(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one (PubChem CID 10651352) has the molecular formula C36H52O6Si and a molecular weight of 608.89 g/mol. Its IUPAC name is (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one.

Molecular Properties

Compound Name(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one
PubChem CID10651352
Molecular FormulaC36H52O6Si
Molecular Weight608.89 g/mol
Exact Mass608.35
IUPAC Name(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one
SMILESCC(C)[Si](OC1=C[C@@]2(CC(=O)C[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)C1)(C(C)C)C(C)C
InChIInChI=1S/C36H52O6Si/c1-27(2)43(28(3)4,29(5)6)42-35-22-34(18-20-39-26-31-15-11-8-12-16-31)41-36(24-35)23-32(37)21-33(40-36)17-19-38-25-30-13-9-7-10-14-30/h7-16,24,27-29,33-34H,17-23,25-26H2,1-6H3/t33-,34-,36+/m0/s1
InChIKeyCPQCZBLINQCBDD-IXQHYERASA-N
XLogP8.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one?
The IUPAC name of (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one (CID 10651352) is (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one.
What is the SMILES notation for (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one?
The canonical SMILES for (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one is CC(C)[Si](OC1=C[C@@]2(CC(=O)C[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)C1)(C(C)C)C(C)C.
What is the InChIKey of (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one?
The InChIKey is CPQCZBLINQCBDD-IXQHYERASA-N. The full InChI is InChI=1S/C36H52O6Si/c1-27(2)43(28(3)4,29(5)6)42-35-22-34(18-20-39-26-31-15-11-8-12-16-31)41-36(24-35)23-32(37)21-33(40-36)17-19-38-25-30-13-9-7-10-14-30/h7-16,24,27-29,33-34H,17-23,25-26H2,1-6H3/t33-,34-,36+/m0/s1.
What are the key properties of (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one?
(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one has a molecular weight of 608.89 g/mol, XLogP of 8.51, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one is sourced from PubChem (CID 10651352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).