3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C23H32O3 — CID 70590683

IUPAC3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC/C(C)=C(\C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIInChI=1S/C23H32O3/c1-7-13(2)14(3)15(4)16-10-20(25)22-18-12-17(24)8-9-19(18)23(5,6)26-21(22)11-16/h10-11,15,18-19,25H,7-9,12H2,1-6H3/b14-13+
InChIKeyHSPOQEXOMYRLSR-BUHFOSPRSA-N
MW356.51 g/mol
LogP5.87
Rot. Bonds3

About 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 70590683) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
PubChem CID70590683
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC/C(C)=C(\C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIInChI=1S/C23H32O3/c1-7-13(2)14(3)15(4)16-10-20(25)22-18-12-17(24)8-9-19(18)23(5,6)26-21(22)11-16/h10-11,15,18-19,25H,7-9,12H2,1-6H3/b14-13+
InChIKeyHSPOQEXOMYRLSR-BUHFOSPRSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (CID 70590683) is 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is CC/C(C)=C(\C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21.
What is the InChIKey of 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The InChIKey is HSPOQEXOMYRLSR-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H32O3/c1-7-13(2)14(3)15(4)16-10-20(25)22-18-12-17(24)8-9-19(18)23(5,6)26-21(22)11-16/h10-11,15,18-19,25H,7-9,12H2,1-6H3/b14-13+.
What are the key properties of 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 356.51 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 70590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).