(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione

C20H24O3 — CID 57328375

IUPAC(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione
SMILESC=C1CC[C@H](C(=C)C)[C@H]2C=C(C)[C@]3(O)C(=O)C=C(C)C(=O)[C@@H]3[C@H]12
InChIInChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)17-15(14)9-13(5)20(23)16(21)8-12(4)19(22)18(17)20/h8-9,14-15,17-18,23H,1,3,6-7H2,2,4-5H3/t14-,15-,17-,18+,20+/m1/s1
InChIKeyDXRLKDVUUVHSLL-RLPRXVRJSA-N
MW312.41 g/mol
LogP3.17
Rot. Bonds1

About (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione

(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione (PubChem CID 57328375) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione
PubChem CID57328375
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione
SMILESC=C1CC[C@H](C(=C)C)[C@H]2C=C(C)[C@]3(O)C(=O)C=C(C)C(=O)[C@@H]3[C@H]12
InChIInChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)17-15(14)9-13(5)20(23)16(21)8-12(4)19(22)18(17)20/h8-9,14-15,17-18,23H,1,3,6-7H2,2,4-5H3/t14-,15-,17-,18+,20+/m1/s1
InChIKeyDXRLKDVUUVHSLL-RLPRXVRJSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione (CID 57328375) is (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione is C=C1CC[C@H](C(=C)C)[C@H]2C=C(C)[C@]3(O)C(=O)C=C(C)C(=O)[C@@H]3[C@H]12.
What is the InChIKey of (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione?
The InChIKey is DXRLKDVUUVHSLL-RLPRXVRJSA-N. The full InChI is InChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)17-15(14)9-13(5)20(23)16(21)8-12(4)19(22)18(17)20/h8-9,14-15,17-18,23H,1,3,6-7H2,2,4-5H3/t14-,15-,17-,18+,20+/m1/s1.
What are the key properties of (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione?
(4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione has a molecular weight of 312.41 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8S,8aR,10aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 57328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).