[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate

C22H32O5 — CID 155538434

IUPAC[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@@H](O)C1
InChIInChI=1S/C22H32O5/c1-7-21(5)10-13-8-15(27-12(2)23)19-20(3,4)16(25)9-17(26)22(19,6)18(13)14(24)11-21/h7,10,14-16,18-19,24-25H,1,8-9,11H2,2-6H3/t14-,15+,16-,18+,19-,21+,22+/m0/s1
InChIKeyDBPMKVUWXDCDJI-LBTKGVSOSA-N
MW376.49 g/mol
LogP2.80
Rot. Bonds2

About [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate

[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate (PubChem CID 155538434) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID155538434
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@@H](O)C1
InChIInChI=1S/C22H32O5/c1-7-21(5)10-13-8-15(27-12(2)23)19-20(3,4)16(25)9-17(26)22(19,6)18(13)14(24)11-21/h7,10,14-16,18-19,24-25H,1,8-9,11H2,2-6H3/t14-,15+,16-,18+,19-,21+,22+/m0/s1
InChIKeyDBPMKVUWXDCDJI-LBTKGVSOSA-N
XLogP2.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate?
The IUPAC name of [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate (CID 155538434) is [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate is C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@@H](O)C1.
What is the InChIKey of [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate?
The InChIKey is DBPMKVUWXDCDJI-LBTKGVSOSA-N. The full InChI is InChI=1S/C22H32O5/c1-7-21(5)10-13-8-15(27-12(2)23)19-20(3,4)16(25)9-17(26)22(19,6)18(13)14(24)11-21/h7,10,14-16,18-19,24-25H,1,8-9,11H2,2-6H3/t14-,15+,16-,18+,19-,21+,22+/m0/s1.
What are the key properties of [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate?
[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 155538434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).