[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone

C25H32O3 — CID 101198517

IUPAC[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C25H32O3/c1-23(2)18-11-12-24(23,3)25(27,14-18)22(26)21-17-6-5-16(13-17)20(21)15-7-9-19(28-4)10-8-15/h5-10,16-18,20-21,27H,11-14H2,1-4H3/t16-,17+,18-,20+,21+,24-,25+/m1/s1
InChIKeyBTCPEXVUZXOMGY-WXHWOBHYSA-N
MW380.53 g/mol
LogP4.75
Rot. Bonds4

About [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone

[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 101198517) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID101198517
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C25H32O3/c1-23(2)18-11-12-24(23,3)25(27,14-18)22(26)21-17-6-5-16(13-17)20(21)15-7-9-19(28-4)10-8-15/h5-10,16-18,20-21,27H,11-14H2,1-4H3/t16-,17+,18-,20+,21+,24-,25+/m1/s1
InChIKeyBTCPEXVUZXOMGY-WXHWOBHYSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 101198517) is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone is COc1ccc([C@@H]2[C@@H](C(=O)[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is BTCPEXVUZXOMGY-WXHWOBHYSA-N. The full InChI is InChI=1S/C25H32O3/c1-23(2)18-11-12-24(23,3)25(27,14-18)22(26)21-17-6-5-16(13-17)20(21)15-7-9-19(28-4)10-8-15/h5-10,16-18,20-21,27H,11-14H2,1-4H3/t16-,17+,18-,20+,21+,24-,25+/m1/s1.
What are the key properties of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 380.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 101198517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).