(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione

C20H22O3 — CID 155387871

IUPAC(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)c2ccccc2C(=O)C1=O
InChIInChI=1S/C20H22O3/c1-11-8-9-15-14(10-11)16-18(22)17(21)12-6-4-5-7-13(12)19(16)23-20(15,2)3/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyYEINVVCCQIXMMO-NILFDRSVSA-N
MW310.39 g/mol
LogP4.02
Rot. Bonds

About (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione

(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione (PubChem CID 155387871) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione.

Molecular Properties

Compound Name(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione
PubChem CID155387871
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)c2ccccc2C(=O)C1=O
InChIInChI=1S/C20H22O3/c1-11-8-9-15-14(10-11)16-18(22)17(21)12-6-4-5-7-13(12)19(16)23-20(15,2)3/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyYEINVVCCQIXMMO-NILFDRSVSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione?
The IUPAC name of (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione (CID 155387871) is (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione.
What is the SMILES notation for (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione?
The canonical SMILES for (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione is C[C@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)c2ccccc2C(=O)C1=O.
What is the InChIKey of (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione?
The InChIKey is YEINVVCCQIXMMO-NILFDRSVSA-N. The full InChI is InChI=1S/C20H22O3/c1-11-8-9-15-14(10-11)16-18(22)17(21)12-6-4-5-7-13(12)19(16)23-20(15,2)3/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15+/m0/s1.
What are the key properties of (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione?
(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione has a molecular weight of 310.39 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione is sourced from PubChem (CID 155387871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).