(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

C19H28O4 — CID 56599465

IUPAC(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CCC3
InChIInChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
InChIKeySLJLRTXXPOAPDF-DSLXNQLJSA-N
MW320.43 g/mol
LogP2.28
Rot. Bonds1

About (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (PubChem CID 56599465) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
PubChem CID56599465
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CCC3
InChIInChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
InChIKeySLJLRTXXPOAPDF-DSLXNQLJSA-N
XLogP2.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The IUPAC name of (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (CID 56599465) is (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.
What is the SMILES notation for (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The canonical SMILES for (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is C=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CCC3.
What is the InChIKey of (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The InChIKey is SLJLRTXXPOAPDF-DSLXNQLJSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1.
What are the key properties of (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one has a molecular weight of 320.43 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is sourced from PubChem (CID 56599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).