[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate

C30H32O4 — CID 145059065

IUPAC[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate
SMILESCOC1=CC=CC2C[C@H]3C(CC12)C[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)C3CCC=O
InChIInChI=1S/C30H32O4/c1-33-28-11-5-9-23-17-26-24(18-27(23)28)19-29(25(26)10-6-16-31)34-30(32)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h2-5,7-9,11-16,23-27,29H,6,10,17-19H2,1H3/t23?,24?,25?,26-,27?,29+/m0/s1
InChIKeyVQFGWQQLADOPOU-POUBAMJKSA-N
MW456.58 g/mol
LogP6.24
Rot. Bonds7

About [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate

[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate (PubChem CID 145059065) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate
PubChem CID145059065
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate
SMILESCOC1=CC=CC2C[C@H]3C(CC12)C[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)C3CCC=O
InChIInChI=1S/C30H32O4/c1-33-28-11-5-9-23-17-26-24(18-27(23)28)19-29(25(26)10-6-16-31)34-30(32)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h2-5,7-9,11-16,23-27,29H,6,10,17-19H2,1H3/t23?,24?,25?,26-,27?,29+/m0/s1
InChIKeyVQFGWQQLADOPOU-POUBAMJKSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate?
The IUPAC name of [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate (CID 145059065) is [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate?
The canonical SMILES for [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate is COC1=CC=CC2C[C@H]3C(CC12)C[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)C3CCC=O.
What is the InChIKey of [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate?
The InChIKey is VQFGWQQLADOPOU-POUBAMJKSA-N. The full InChI is InChI=1S/C30H32O4/c1-33-28-11-5-9-23-17-26-24(18-27(23)28)19-29(25(26)10-6-16-31)34-30(32)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h2-5,7-9,11-16,23-27,29H,6,10,17-19H2,1H3/t23?,24?,25?,26-,27?,29+/m0/s1.
What are the key properties of [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate?
[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate has a molecular weight of 456.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 145059065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).