(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one

C23H32O3 — CID 10546199

IUPAC(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one
SMILESCCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3/t18?,19-/m1/s1
InChIKeyNNVGQPKFTFCOLW-MUMRKEEXSA-N
MW356.51 g/mol
LogP5.37
Rot. Bonds4

About (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one

(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one (PubChem CID 10546199) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one.

Molecular Properties

Compound Name(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one
PubChem CID10546199
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one
SMILESCCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3/t18?,19-/m1/s1
InChIKeyNNVGQPKFTFCOLW-MUMRKEEXSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one?
The IUPAC name of (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one (CID 10546199) is (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one.
What is the SMILES notation for (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one?
The canonical SMILES for (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one is CCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one?
The InChIKey is NNVGQPKFTFCOLW-MUMRKEEXSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one?
(8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one has a molecular weight of 356.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-8,8-dimethyl-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromen-11-one is sourced from PubChem (CID 10546199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).