(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione

C22H28O4 — CID 637868

IUPAC(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione
SMILESC=C1CCC[C@H]2[C@]3(C)OC4=C(C[C@]3(C)CC[C@]12C)C(=O)C(OC)=CC4=O
InChIInChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3/t17-,20+,21-,22+/m1/s1
InChIKeyFDSDIYQHKYXSBM-YCZSINBZSA-N
MW356.46 g/mol
LogP4.26
Rot. Bonds1

About (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione

(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione (PubChem CID 637868) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione.

Molecular Properties

Compound Name(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione
PubChem CID637868
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione
SMILESC=C1CCC[C@H]2[C@]3(C)OC4=C(C[C@]3(C)CC[C@]12C)C(=O)C(OC)=CC4=O
InChIInChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3/t17-,20+,21-,22+/m1/s1
InChIKeyFDSDIYQHKYXSBM-YCZSINBZSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione?
The IUPAC name of (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione (CID 637868) is (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione.
What is the SMILES notation for (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione?
The canonical SMILES for (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione is C=C1CCC[C@H]2[C@]3(C)OC4=C(C[C@]3(C)CC[C@]12C)C(=O)C(OC)=CC4=O.
What is the InChIKey of (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione?
The InChIKey is FDSDIYQHKYXSBM-YCZSINBZSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3/t17-,20+,21-,22+/m1/s1.
What are the key properties of (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione?
(4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione has a molecular weight of 356.46 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12aS,12bR)-9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione is sourced from PubChem (CID 637868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).