(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione

C16H22O3 — CID 139589749

IUPAC(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione
SMILESC[C@H]1CC(=O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1
InChIInChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-11,14H,5,7-9H2,1-3H3/t10-,11+,14-,15-,16-/m1/s1
InChIKeyITWYWAQNTCPFOM-LZYVBGRKSA-N
MW262.35 g/mol
LogP2.54
Rot. Bonds

About (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione

(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione (PubChem CID 139589749) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione.

Molecular Properties

Compound Name(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione
PubChem CID139589749
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione
SMILESC[C@H]1CC(=O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1
InChIInChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-11,14H,5,7-9H2,1-3H3/t10-,11+,14-,15-,16-/m1/s1
InChIKeyITWYWAQNTCPFOM-LZYVBGRKSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione?
The IUPAC name of (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione (CID 139589749) is (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione.
What is the SMILES notation for (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione?
The canonical SMILES for (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione is C[C@H]1CC(=O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1.
What is the InChIKey of (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione?
The InChIKey is ITWYWAQNTCPFOM-LZYVBGRKSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-11,14H,5,7-9H2,1-3H3/t10-,11+,14-,15-,16-/m1/s1.
What are the key properties of (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione?
(4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione has a molecular weight of 262.35 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8R,10aS,10bR)-4a,8,10b-trimethyl-3,6a,7,8,9,10a-hexahydro-2H-benzo[f]chromene-1,10-dione is sourced from PubChem (CID 139589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).