(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione

C20H26O4 — CID 95240147

IUPAC(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
SMILESCC(C)C1=C(O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h9-10,18,22,24H,6-8H2,1-5H3/t18-,20-/m1/s1
InChIKeySQVFZTKEIBMQQZ-UYAOXDASSA-N
MW330.42 g/mol
LogP4.19
Rot. Bonds1

About (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione

(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione (PubChem CID 95240147) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione.

Molecular Properties

Compound Name(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
PubChem CID95240147
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
SMILESCC(C)C1=C(O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h9-10,18,22,24H,6-8H2,1-5H3/t18-,20-/m1/s1
InChIKeySQVFZTKEIBMQQZ-UYAOXDASSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162990586
[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
CID 162895502
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 85040206
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
CID 5458236
1-hydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydro-4bH-phenanthrene-3,4-dione
CID 162942763

Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione?
The IUPAC name of (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione (CID 95240147) is (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione.
What is the SMILES notation for (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione?
The canonical SMILES for (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione is CC(C)C1=C(O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione?
The InChIKey is SQVFZTKEIBMQQZ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h9-10,18,22,24H,6-8H2,1-5H3/t18-,20-/m1/s1.
What are the key properties of (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione?
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione has a molecular weight of 330.42 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione is sourced from PubChem (CID 95240147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).