(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one

C27H36O6 — CID 11691066

IUPAC(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one
SMILESCCCCCCC(C)C(=O)C[C@@H]1C2=COC(C3=C(C)CC(O)CC3=O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C27H36O6/c1-5-6-7-8-9-16(2)22(29)14-21-20-15-33-24(11-18(20)12-25(31)27(21,4)32)26-17(3)10-19(28)13-23(26)30/h11-12,15-16,19,21,28,32H,5-10,13-14H2,1-4H3/t16?,19?,21-,27-/m1/s1
InChIKeyMDZAMUBMPBLGAO-MMMYSLHOSA-N
MW456.58 g/mol
LogP4.27
Rot. Bonds9

About (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one

(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one (PubChem CID 11691066) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one
PubChem CID11691066
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one
SMILESCCCCCCC(C)C(=O)C[C@@H]1C2=COC(C3=C(C)CC(O)CC3=O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C27H36O6/c1-5-6-7-8-9-16(2)22(29)14-21-20-15-33-24(11-18(20)12-25(31)27(21,4)32)26-17(3)10-19(28)13-23(26)30/h11-12,15-16,19,21,28,32H,5-10,13-14H2,1-4H3/t16?,19?,21-,27-/m1/s1
InChIKeyMDZAMUBMPBLGAO-MMMYSLHOSA-N
XLogP4.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one?
The IUPAC name of (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one (CID 11691066) is (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one.
What is the SMILES notation for (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one?
The canonical SMILES for (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one is CCCCCCC(C)C(=O)C[C@@H]1C2=COC(C3=C(C)CC(O)CC3=O)=CC2=CC(=O)[C@]1(C)O.
What is the InChIKey of (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one?
The InChIKey is MDZAMUBMPBLGAO-MMMYSLHOSA-N. The full InChI is InChI=1S/C27H36O6/c1-5-6-7-8-9-16(2)22(29)14-21-20-15-33-24(11-18(20)12-25(31)27(21,4)32)26-17(3)10-19(28)13-23(26)30/h11-12,15-16,19,21,28,32H,5-10,13-14H2,1-4H3/t16?,19?,21-,27-/m1/s1.
What are the key properties of (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one?
(7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one has a molecular weight of 456.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-hydroxy-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-8-(3-methyl-2-oxononyl)-8H-isochromen-6-one is sourced from PubChem (CID 11691066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).