(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C18H22O3 — CID 70614488

IUPAC(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESC=CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21
InChIInChI=1S/C18H22O3/c1-4-5-11-8-15(20)17-13-10-12(19)6-7-14(13)18(2,3)21-16(17)9-11/h4,8-9,13-14,20H,1,5-7,10H2,2-3H3/t13-,14-/m0/s1
InChIKeyZWCLHUIEQKRUBN-KBPBESRZSA-N
MW286.37 g/mol
LogP3.74
Rot. Bonds2

About (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 70614488) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
PubChem CID70614488
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESC=CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21
InChIInChI=1S/C18H22O3/c1-4-5-11-8-15(20)17-13-10-12(19)6-7-14(13)18(2,3)21-16(17)9-11/h4,8-9,13-14,20H,1,5-7,10H2,2-3H3/t13-,14-/m0/s1
InChIKeyZWCLHUIEQKRUBN-KBPBESRZSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.74
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 (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (CID 70614488) is (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is C=CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21.
What is the InChIKey of (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The InChIKey is ZWCLHUIEQKRUBN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-5-11-8-15(20)17-13-10-12(19)6-7-14(13)18(2,3)21-16(17)9-11/h4,8-9,13-14,20H,1,5-7,10H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 286.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 70614488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).