(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione

C18H24O4 — CID 100956179

IUPAC(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione
SMILESC[C@]12COC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H24O4/c1-17-6-5-12-10(11(17)3-4-15(17)20)7-14(19)13-8-16(21)22-9-18(12,13)2/h8,10-12,14,19H,3-7,9H2,1-2H3/t10-,11-,12-,14+,17-,18+/m0/s1
InChIKeyHQVDPNWDDKFRDI-SHRLPMRXSA-N
MW304.39 g/mol
LogP2.25
Rot. Bonds

About (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione

(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione (PubChem CID 100956179) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione
PubChem CID100956179
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione
SMILESC[C@]12COC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H24O4/c1-17-6-5-12-10(11(17)3-4-15(17)20)7-14(19)13-8-16(21)22-9-18(12,13)2/h8,10-12,14,19H,3-7,9H2,1-2H3/t10-,11-,12-,14+,17-,18+/m0/s1
InChIKeyHQVDPNWDDKFRDI-SHRLPMRXSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione with MolForge

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Related Compounds

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(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(4aR,4bR,6R,10aR,10bS,12aR)-6-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
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CID 25322973

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione?
The IUPAC name of (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione (CID 100956179) is (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione.
What is the SMILES notation for (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione?
The canonical SMILES for (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione is C[C@]12COC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione?
The InChIKey is HQVDPNWDDKFRDI-SHRLPMRXSA-N. The full InChI is InChI=1S/C18H24O4/c1-17-6-5-12-10(11(17)3-4-15(17)20)7-14(19)13-8-16(21)22-9-18(12,13)2/h8,10-12,14,19H,3-7,9H2,1-2H3/t10-,11-,12-,14+,17-,18+/m0/s1.
What are the key properties of (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione?
(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione has a molecular weight of 304.39 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione is sourced from PubChem (CID 100956179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).