(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one

C20H30O3 — CID 90670333

IUPAC(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1
InChIInChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20+/m1/s1
InChIKeyDMNRNXPOMWACEA-NPYRMBCDSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

About (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one

(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one (PubChem CID 90670333) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one.

Molecular Properties

Compound Name(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one
PubChem CID90670333
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1
InChIInChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20+/m1/s1
InChIKeyDMNRNXPOMWACEA-NPYRMBCDSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one?
The IUPAC name of (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one (CID 90670333) is (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one.
What is the SMILES notation for (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one?
The canonical SMILES for (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one is C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1.
What is the InChIKey of (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one?
The InChIKey is DMNRNXPOMWACEA-NPYRMBCDSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one?
(1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one is sourced from PubChem (CID 90670333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).