[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate

C27H36O4 — CID 172737470

IUPAC[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
SMILESC=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C=O
InChIInChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13-/t22-,23-,24+,26+,27-/m1/s1
InChIKeyIQFDAOLIRBRVJU-NKDKCWMUSA-N
MW424.58 g/mol
LogP5.52
Rot. Bonds7

About [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate

[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate (PubChem CID 172737470) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
PubChem CID172737470
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
SMILESC=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C=O
InChIInChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13-/t22-,23-,24+,26+,27-/m1/s1
InChIKeyIQFDAOLIRBRVJU-NKDKCWMUSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate?
The IUPAC name of [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate (CID 172737470) is [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate is C=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C=O.
What is the InChIKey of [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate?
The InChIKey is IQFDAOLIRBRVJU-NKDKCWMUSA-N. The full InChI is InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13-/t22-,23-,24+,26+,27-/m1/s1.
What are the key properties of [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate?
[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate has a molecular weight of 424.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate is sourced from PubChem (CID 172737470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).