[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

C22H32O2 — CID 10892811

IUPAC[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CCC2C1(C)C
InChIInChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19?,20-,22-/m1/s1
InChIKeyCGCMREBLRQFVLX-NQUCAWMESA-N
MW328.50 g/mol
LogP5.38
Rot. Bonds2

About [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (PubChem CID 10892811) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
PubChem CID10892811
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CCC2C1(C)C
InChIInChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19?,20-,22-/m1/s1
InChIKeyCGCMREBLRQFVLX-NQUCAWMESA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 127038495
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 54006345
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 162424073
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 18598684
methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 172676331
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;hydrate
CID 88685927

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (CID 10892811) is [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)c3ccc(C(C)C)cc3CCC2C1(C)C.
What is the InChIKey of [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The InChIKey is CGCMREBLRQFVLX-NQUCAWMESA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)16-7-9-18-17(13-16)8-10-19-21(4,5)20(24-15(3)23)11-12-22(18,19)6/h7,9,13-14,19-20H,8,10-12H2,1-6H3/t19?,20-,22-/m1/s1.
What are the key properties of [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate has a molecular weight of 328.50 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 10892811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).