(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione

C22H30O4 — CID 73347370

IUPAC(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione
SMILESCOC1=CC(=O)C2=C(C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C22H30O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h12,16-17H,6-11H2,1-5H3/t16-,17+,21-,22+/m0/s1
InChIKeyHFBFVIXWFQKASY-DEVSCXNHSA-N
MW358.48 g/mol
LogP4.34
Rot. Bonds1

About (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione

(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione (PubChem CID 73347370) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione.

Molecular Properties

Compound Name(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione
PubChem CID73347370
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione
SMILESCOC1=CC(=O)C2=C(C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C22H30O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h12,16-17H,6-11H2,1-5H3/t16-,17+,21-,22+/m0/s1
InChIKeyHFBFVIXWFQKASY-DEVSCXNHSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.34
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'}

Analyze (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione?
The IUPAC name of (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione (CID 73347370) is (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione.
What is the SMILES notation for (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione?
The canonical SMILES for (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione is COC1=CC(=O)C2=C(C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O.
What is the InChIKey of (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione?
The InChIKey is HFBFVIXWFQKASY-DEVSCXNHSA-N. The full InChI is InChI=1S/C22H30O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h12,16-17H,6-11H2,1-5H3/t16-,17+,21-,22+/m0/s1.
What are the key properties of (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione?
(4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione has a molecular weight of 358.48 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione is sourced from PubChem (CID 73347370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).