(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one

C20H32O2 — CID 162859154

IUPAC(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H32O2/c1-13(12-21)14-6-7-16-15(10-14)17(22)11-18-19(2,3)8-5-9-20(16,18)4/h14-16,18,21H,1,5-12H2,2-4H3/t14-,15+,16-,18+,20+/m0/s1
InChIKeyYHEGFONVCRIXBM-CZMKXJCESA-N
MW304.47 g/mol
LogP4.37
Rot. Bonds2

About (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one

(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one (PubChem CID 162859154) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one
PubChem CID162859154
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H32O2/c1-13(12-21)14-6-7-16-15(10-14)17(22)11-18-19(2,3)8-5-9-20(16,18)4/h14-16,18,21H,1,5-12H2,2-4H3/t14-,15+,16-,18+,20+/m0/s1
InChIKeyYHEGFONVCRIXBM-CZMKXJCESA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one?
The IUPAC name of (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one (CID 162859154) is (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one is C=C(CO)[C@H]1CC[C@H]2[C@@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one?
The InChIKey is YHEGFONVCRIXBM-CZMKXJCESA-N. The full InChI is InChI=1S/C20H32O2/c1-13(12-21)14-6-7-16-15(10-14)17(22)11-18-19(2,3)8-5-9-20(16,18)4/h14-16,18,21H,1,5-12H2,2-4H3/t14-,15+,16-,18+,20+/m0/s1.
What are the key properties of (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one?
(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one has a molecular weight of 304.47 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one is sourced from PubChem (CID 162859154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).