3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one

C20H28O3 — CID 164806649

IUPAC3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one
SMILESCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)C(=O)C21
InChIInChI=1S/C20H28O3/c1-5-6-7-13-10-15(21)18-16(11-13)23-20(3,4)14-9-8-12(2)19(22)17(14)18/h10-12,14,17,21H,5-9H2,1-4H3
InChIKeyPHHCLGWGSINBOY-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.60
Rot. Bonds3

About 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one

3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one (PubChem CID 164806649) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one.

Molecular Properties

Compound Name3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one
PubChem CID164806649
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one
SMILESCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)C(=O)C21
InChIInChI=1S/C20H28O3/c1-5-6-7-13-10-15(21)18-16(11-13)23-20(3,4)14-9-8-12(2)19(22)17(14)18/h10-12,14,17,21H,5-9H2,1-4H3
InChIKeyPHHCLGWGSINBOY-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one?
The IUPAC name of 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one (CID 164806649) is 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one.
What is the SMILES notation for 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one?
The canonical SMILES for 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one is CCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)C(=O)C21.
What is the InChIKey of 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one?
The InChIKey is PHHCLGWGSINBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-6-7-13-10-15(21)18-16(11-13)23-20(3,4)14-9-8-12(2)19(22)17(14)18/h10-12,14,17,21H,5-9H2,1-4H3.
What are the key properties of 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one?
3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one has a molecular weight of 316.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one is sourced from PubChem (CID 164806649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).