(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C20H28O3 — CID 14609850

IUPAC(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,14-15,21H,6-8,10H2,1-5H3/t14-,15-,20-/m0/s1
InChIKeyFFUKUJRFAQEMEC-AVYPCKFXSA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds1

About (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 14609850) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID14609850
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,14-15,21H,6-8,10H2,1-5H3/t14-,15-,20-/m0/s1
InChIKeyFFUKUJRFAQEMEC-AVYPCKFXSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 14609850) is (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O.
What is the InChIKey of (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is FFUKUJRFAQEMEC-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,14-15,21H,6-8,10H2,1-5H3/t14-,15-,20-/m0/s1.
What are the key properties of (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 316.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 14609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).