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

C22H30O3 — CID 10914853

IUPAC(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol
SMILESCOc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)C1=C2
InChIInChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18,23H,6-10H2,1-5H3/t18-,21-,22-/m0/s1
InChIKeyBUIFJDSTUGQXPL-NYVOZVTQSA-N
MW342.48 g/mol
LogP5.56
Rot. Bonds1

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

(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol (PubChem CID 10914853) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol.

Molecular Properties

Compound Name(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol
PubChem CID10914853
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol
SMILESCOc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)C1=C2
InChIInChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18,23H,6-10H2,1-5H3/t18-,21-,22-/m0/s1
InChIKeyBUIFJDSTUGQXPL-NYVOZVTQSA-N
XLogP5.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol?
The IUPAC name of (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol (CID 10914853) is (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol.
What is the SMILES notation for (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol?
The canonical SMILES for (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol is COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)C1=C2.
What is the InChIKey of (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol?
The InChIKey is BUIFJDSTUGQXPL-NYVOZVTQSA-N. The full InChI is InChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18,23H,6-10H2,1-5H3/t18-,21-,22-/m0/s1.
What are the key properties of (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol?
(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol has a molecular weight of 342.48 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol is sourced from PubChem (CID 10914853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).