(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

C20H28O4 — CID 50908345

IUPAC(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
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO
InChIInChI=1S/C20H28O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h10-11,18,21-22H,6-9H2,1-5H3/t11-,18-,20+/m0/s1
InChIKeyUBRWRYFGFPBLNW-CKBSFLJSSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds2

About (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

(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 (PubChem CID 50908345) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50908345
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(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
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO
InChIInChI=1S/C20H28O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h10-11,18,21-22H,6-9H2,1-5H3/t11-,18-,20+/m0/s1
InChIKeyUBRWRYFGFPBLNW-CKBSFLJSSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(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
(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-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 14193975
(8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) octadec-9-enoate
CID 85220085
[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
CID 10651415
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
(8-hydroxy-9-methoxy-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 162857157
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
CID 5458236
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO.
What is the InChIKey of (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?
The InChIKey is UBRWRYFGFPBLNW-CKBSFLJSSA-N. The full InChI is InChI=1S/C20H28O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h10-11,18,21-22H,6-9H2,1-5H3/t11-,18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50908345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).