(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one

C27H36O5 — CID 145418042

IUPAC(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one
SMILESC=C1C(=O)C=C2C=C(C3C(=O)C[C@@H](O)C[C@H]3C)OC=C2[C@@H]1CC(=O)[C@@H](C)CCCCCC
InChIInChI=1S/C27H36O5/c1-5-6-7-8-9-16(2)23(29)14-21-18(4)24(30)11-19-12-26(32-15-22(19)21)27-17(3)10-20(28)13-25(27)31/h11-12,15-17,20-21,27-28H,4-10,13-14H2,1-3H3/t16-,17+,20-,21+,27?/m0/s1
InChIKeyGQGUSGAOQFFXNY-YASVTOTESA-N
MW440.58 g/mol
LogP5.01
Rot. Bonds9

About (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one

(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one (PubChem CID 145418042) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one
PubChem CID145418042
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one
SMILESC=C1C(=O)C=C2C=C(C3C(=O)C[C@@H](O)C[C@H]3C)OC=C2[C@@H]1CC(=O)[C@@H](C)CCCCCC
InChIInChI=1S/C27H36O5/c1-5-6-7-8-9-16(2)23(29)14-21-18(4)24(30)11-19-12-26(32-15-22(19)21)27-17(3)10-20(28)13-25(27)31/h11-12,15-17,20-21,27-28H,4-10,13-14H2,1-3H3/t16-,17+,20-,21+,27?/m0/s1
InChIKeyGQGUSGAOQFFXNY-YASVTOTESA-N
XLogP5.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-[(2S)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 73212561
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CID 74220966

Frequently Asked Questions

What is the IUPAC name of (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one?
The IUPAC name of (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one (CID 145418042) is (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one.
What is the SMILES notation for (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one?
The canonical SMILES for (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one is C=C1C(=O)C=C2C=C(C3C(=O)C[C@@H](O)C[C@H]3C)OC=C2[C@@H]1CC(=O)[C@@H](C)CCCCCC.
What is the InChIKey of (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one?
The InChIKey is GQGUSGAOQFFXNY-YASVTOTESA-N. The full InChI is InChI=1S/C27H36O5/c1-5-6-7-8-9-16(2)23(29)14-21-18(4)24(30)11-19-12-26(32-15-22(19)21)27-17(3)10-20(28)13-25(27)31/h11-12,15-17,20-21,27-28H,4-10,13-14H2,1-3H3/t16-,17+,20-,21+,27?/m0/s1.
What are the key properties of (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one?
(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one has a molecular weight of 440.58 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one is sourced from PubChem (CID 145418042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).