(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one

C14H14O2 — CID 11850796

IUPAC(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
SMILESC[C@@H]1CC=C[C@@H]2c3ccccc3OC(=O)[C@H]12
InChIInChI=1S/C14H14O2/c1-9-5-4-7-11-10-6-2-3-8-12(10)16-14(15)13(9)11/h2-4,6-9,11,13H,5H2,1H3/t9-,11-,13-/m1/s1
InChIKeyDMJRDOBEVYANRM-IRUJWGPZSA-N
MW214.26 g/mol
LogP2.90
Rot. Bonds

About (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one

(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one (PubChem CID 11850796) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
PubChem CID11850796
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
SMILESC[C@@H]1CC=C[C@@H]2c3ccccc3OC(=O)[C@H]12
InChIInChI=1S/C14H14O2/c1-9-5-4-7-11-10-6-2-3-8-12(10)16-14(15)13(9)11/h2-4,6-9,11,13H,5H2,1H3/t9-,11-,13-/m1/s1
InChIKeyDMJRDOBEVYANRM-IRUJWGPZSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one (CID 11850796) is (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one is C[C@@H]1CC=C[C@@H]2c3ccccc3OC(=O)[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is DMJRDOBEVYANRM-IRUJWGPZSA-N. The full InChI is InChI=1S/C14H14O2/c1-9-5-4-7-11-10-6-2-3-8-12(10)16-14(15)13(9)11/h2-4,6-9,11,13H,5H2,1H3/t9-,11-,13-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
(6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 214.26 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7-methyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 11850796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).