(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one

C26H31O2P — CID 11069523

IUPAC(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1=CC[C@@H](C(C)C)[C@@H]2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)CCC12
InChIInChI=1S/C26H31O2P/c1-18(2)22-15-14-19(3)23-16-17-24(26(27)25(22)23)29(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14,18,22-25H,15-17H2,1-3H3/t22-,23?,24?,25-/m0/s1
InChIKeyJISQKVOOUYVRSA-AATYUJHQSA-N
MW406.51 g/mol
LogP5.59
Rot. Bonds4

About (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one

(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 11069523) has the molecular formula C26H31O2P and a molecular weight of 406.51 g/mol. Its IUPAC name is (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID11069523
Molecular FormulaC26H31O2P
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1=CC[C@@H](C(C)C)[C@@H]2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)CCC12
InChIInChI=1S/C26H31O2P/c1-18(2)22-15-14-19(3)23-16-17-24(26(27)25(22)23)29(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14,18,22-25H,15-17H2,1-3H3/t22-,23?,24?,25-/m0/s1
InChIKeyJISQKVOOUYVRSA-AATYUJHQSA-N
XLogP5.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (CID 11069523) is (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is CC1=CC[C@@H](C(C)C)[C@@H]2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)CCC12.
What is the InChIKey of (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is JISQKVOOUYVRSA-AATYUJHQSA-N. The full InChI is InChI=1S/C26H31O2P/c1-18(2)22-15-14-19(3)23-16-17-24(26(27)25(22)23)29(28,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14,18,22-25H,15-17H2,1-3H3/t22-,23?,24?,25-/m0/s1.
What are the key properties of (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
(8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 406.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-2-diphenylphosphoryl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 11069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).