(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione

C20H26O3 — CID 2751794

IUPAC(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21H,6,9-10H2,1-5H3/t13-,20-/m0/s1
InChIKeyDLSQHYBGHVPMAE-RBZFPXEDSA-N
MW314.43 g/mol
LogP4.31
Rot. Bonds1

About (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione

(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione (PubChem CID 2751794) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione
PubChem CID2751794
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21H,6,9-10H2,1-5H3/t13-,20-/m0/s1
InChIKeyDLSQHYBGHVPMAE-RBZFPXEDSA-N
XLogP4.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.31
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'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione (CID 2751794) is (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione is CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2.
What is the InChIKey of (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione?
The InChIKey is DLSQHYBGHVPMAE-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21H,6,9-10H2,1-5H3/t13-,20-/m0/s1.
What are the key properties of (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione?
(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione has a molecular weight of 314.43 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione is sourced from PubChem (CID 2751794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).