[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate

C27H34O2 — CID 45112465

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(COC(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H34O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3/t24-,26-,27+/m0/s1
InChIKeyXIPLYJCTZZOWRG-DOEKTCAHSA-N
MW390.57 g/mol
LogP6.68
Rot. Bonds4

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate (PubChem CID 45112465) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
PubChem CID45112465
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(COC(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H34O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3/t24-,26-,27+/m0/s1
InChIKeyXIPLYJCTZZOWRG-DOEKTCAHSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate 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 [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate (CID 45112465) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(COC(=O)c3ccccc3)CCC[C@]21C.
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate?
The InChIKey is XIPLYJCTZZOWRG-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H34O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3/t24-,26-,27+/m0/s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate?
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate has a molecular weight of 390.57 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate is sourced from PubChem (CID 45112465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).