(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol

C23H34O4 — CID 11740143

IUPAC(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol
SMILESCOc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC
InChIInChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1
InChIKeyJAGJWSBNJZPDNL-FCSJJDFTSA-N
MW374.52 g/mol
LogP5.48
Rot. Bonds2

About (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol

(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol (PubChem CID 11740143) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol.

Molecular Properties

Compound Name(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol
PubChem CID11740143
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol
SMILESCOc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC
InChIInChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1
InChIKeyJAGJWSBNJZPDNL-FCSJJDFTSA-N
XLogP5.48
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol?
The IUPAC name of (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol (CID 11740143) is (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol.
What is the SMILES notation for (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol?
The canonical SMILES for (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol is COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC.
What is the InChIKey of (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol?
The InChIKey is JAGJWSBNJZPDNL-FCSJJDFTSA-N. The full InChI is InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1.
What are the key properties of (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol?
(4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol has a molecular weight of 374.52 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol is sourced from PubChem (CID 11740143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).