(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one

C27H32O4 — CID 122390131

IUPAC(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C[C@@H](C=C3CCCCCCC3)OC2=O)cc1
InChIInChI=1S/C27H32O4/c1-29-23-14-10-21(11-15-23)27(22-12-16-24(30-2)17-13-22)19-25(31-26(27)28)18-20-8-6-4-3-5-7-9-20/h10-18,25H,3-9,19H2,1-2H3/t25-/m1/s1
InChIKeyFYOSSAKIMWUGRT-RUZDIDTESA-N
MW420.55 g/mol
LogP5.98
Rot. Bonds5

About (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one

(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one (PubChem CID 122390131) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one
PubChem CID122390131
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C[C@@H](C=C3CCCCCCC3)OC2=O)cc1
InChIInChI=1S/C27H32O4/c1-29-23-14-10-21(11-15-23)27(22-12-16-24(30-2)17-13-22)19-25(31-26(27)28)18-20-8-6-4-3-5-7-9-20/h10-18,25H,3-9,19H2,1-2H3/t25-/m1/s1
InChIKeyFYOSSAKIMWUGRT-RUZDIDTESA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one?
The IUPAC name of (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one (CID 122390131) is (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one.
What is the SMILES notation for (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one?
The canonical SMILES for (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one is COc1ccc(C2(c3ccc(OC)cc3)C[C@@H](C=C3CCCCCCC3)OC2=O)cc1.
What is the InChIKey of (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one?
The InChIKey is FYOSSAKIMWUGRT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32O4/c1-29-23-14-10-21(11-15-23)27(22-12-16-24(30-2)17-13-22)19-25(31-26(27)28)18-20-8-6-4-3-5-7-9-20/h10-18,25H,3-9,19H2,1-2H3/t25-/m1/s1.
What are the key properties of (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one?
(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one has a molecular weight of 420.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one is sourced from PubChem (CID 122390131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).