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

C21H30O2 — CID 11674059

IUPAC(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3Cc4cc(O)ccc4O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1
InChIKeyZKEMVUBEPDXJPL-IZZBFERCSA-N
MW314.47 g/mol
LogP5.33
Rot. Bonds

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

(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol (PubChem CID 11674059) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol.

Molecular Properties

Compound Name(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol
PubChem CID11674059
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3Cc4cc(O)ccc4O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1
InChIKeyZKEMVUBEPDXJPL-IZZBFERCSA-N
XLogP5.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol?
The IUPAC name of (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol (CID 11674059) is (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol.
What is the SMILES notation for (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol?
The canonical SMILES for (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol is CC1(C)CCC[C@]2(C)[C@H]3Cc4cc(O)ccc4O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol?
The InChIKey is ZKEMVUBEPDXJPL-IZZBFERCSA-N. The full InChI is InChI=1S/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol?
(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol has a molecular weight of 314.47 g/mol, XLogP of 5.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol is sourced from PubChem (CID 11674059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).