(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone

C24H32O6 — CID 146682420

IUPAC(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone
SMILESC=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3[C@@H](O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C
InChIInChI=1S/C24H32O6/c1-11-10-13-22(5)9-8-14(25)21(3,4)16(22)15(26)19(28)24(13,7)17-20(29)30-12(2)18(27)23(11,17)6/h12-13,15-17,26H,1,8-10H2,2-7H3/t12-,13-,15+,16+,17-,22-,23+,24-/m0/s1
InChIKeyBRAVONLOWRWBLZ-MOQICLLJSA-N
MW416.51 g/mol
LogP2.66
Rot. Bonds

About (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone

(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone (PubChem CID 146682420) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone.

Molecular Properties

Compound Name(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone
PubChem CID146682420
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone
SMILESC=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3[C@@H](O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C
InChIInChI=1S/C24H32O6/c1-11-10-13-22(5)9-8-14(25)21(3,4)16(22)15(26)19(28)24(13,7)17-20(29)30-12(2)18(27)23(11,17)6/h12-13,15-17,26H,1,8-10H2,2-7H3/t12-,13-,15+,16+,17-,22-,23+,24-/m0/s1
InChIKeyBRAVONLOWRWBLZ-MOQICLLJSA-N
XLogP2.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone?
The IUPAC name of (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone (CID 146682420) is (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone.
What is the SMILES notation for (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone?
The canonical SMILES for (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone is C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3[C@@H](O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C.
What is the InChIKey of (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone?
The InChIKey is BRAVONLOWRWBLZ-MOQICLLJSA-N. The full InChI is InChI=1S/C24H32O6/c1-11-10-13-22(5)9-8-14(25)21(3,4)16(22)15(26)19(28)24(13,7)17-20(29)30-12(2)18(27)23(11,17)6/h12-13,15-17,26H,1,8-10H2,2-7H3/t12-,13-,15+,16+,17-,22-,23+,24-/m0/s1.
What are the key properties of (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone?
(2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone has a molecular weight of 416.51 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone is sourced from PubChem (CID 146682420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).