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

C21H26O2 — CID 132525258

IUPAC(4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol
SMILESCC1=C[C@]2(C)CC[C@]3(C)Oc4ccc(O)cc4C[C@]3(C)[C@H]2C=C1
InChIInChI=1S/C21H26O2/c1-14-5-8-18-19(2,12-14)9-10-21(4)20(18,3)13-15-11-16(22)6-7-17(15)23-21/h5-8,11-12,18,22H,9-10,13H2,1-4H3/t18-,19-,20+,21-/m0/s1
InChIKeyJTSWXHPTNCUDII-BURNTYAHSA-N
MW310.44 g/mol
LogP5.02
Rot. Bonds

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

(4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol (PubChem CID 132525258) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol.

Molecular Properties

Compound Name(4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol
PubChem CID132525258
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol
SMILESCC1=C[C@]2(C)CC[C@]3(C)Oc4ccc(O)cc4C[C@]3(C)[C@H]2C=C1
InChIInChI=1S/C21H26O2/c1-14-5-8-18-19(2,12-14)9-10-21(4)20(18,3)13-15-11-16(22)6-7-17(15)23-21/h5-8,11-12,18,22H,9-10,13H2,1-4H3/t18-,19-,20+,21-/m0/s1
InChIKeyJTSWXHPTNCUDII-BURNTYAHSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol?
The IUPAC name of (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol (CID 132525258) is (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol.
What is the SMILES notation for (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol?
The canonical SMILES for (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol is CC1=C[C@]2(C)CC[C@]3(C)Oc4ccc(O)cc4C[C@]3(C)[C@H]2C=C1.
What is the InChIKey of (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol?
The InChIKey is JTSWXHPTNCUDII-BURNTYAHSA-N. The full InChI is InChI=1S/C21H26O2/c1-14-5-8-18-19(2,12-14)9-10-21(4)20(18,3)13-15-11-16(22)6-7-17(15)23-21/h5-8,11-12,18,22H,9-10,13H2,1-4H3/t18-,19-,20+,21-/m0/s1.
What are the key properties of (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol?
(4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol has a molecular weight of 310.44 g/mol, XLogP of 5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12aR,12bS)-3,4a,6a,12a-tetramethyl-5,6,12,12b-tetrahydrobenzo[a]xanthen-10-ol is sourced from PubChem (CID 132525258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).