(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one

C23H26O3 — CID 57393912

IUPAC(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one
SMILESCC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4ccccc4O[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H26O3/c1-22(2)15-11-12-23(3)16(13-14-7-4-5-9-18(14)26-23)20(15)21-17(24)8-6-10-19(21)25-22/h4-5,7,9,13,15,20H,6,8,10-12H2,1-3H3/t15-,20-,23+/m1/s1
InChIKeyNDUXZCSICWBUGI-OFSQETHSSA-N
MW350.46 g/mol
LogP5.06
Rot. Bonds

About (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one

(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one (PubChem CID 57393912) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one.

Molecular Properties

Compound Name(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one
PubChem CID57393912
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one
SMILESCC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4ccccc4O[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H26O3/c1-22(2)15-11-12-23(3)16(13-14-7-4-5-9-18(14)26-23)20(15)21-17(24)8-6-10-19(21)25-22/h4-5,7,9,13,15,20H,6,8,10-12H2,1-3H3/t15-,20-,23+/m1/s1
InChIKeyNDUXZCSICWBUGI-OFSQETHSSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one?
The IUPAC name of (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one (CID 57393912) is (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one.
What is the SMILES notation for (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one?
The canonical SMILES for (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one is CC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4ccccc4O[C@@]3(C)CC[C@H]21.
What is the InChIKey of (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one?
The InChIKey is NDUXZCSICWBUGI-OFSQETHSSA-N. The full InChI is InChI=1S/C23H26O3/c1-22(2)15-11-12-23(3)16(13-14-7-4-5-9-18(14)26-23)20(15)21-17(24)8-6-10-19(21)25-22/h4-5,7,9,13,15,20H,6,8,10-12H2,1-3H3/t15-,20-,23+/m1/s1.
What are the key properties of (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one?
(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one has a molecular weight of 350.46 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one is sourced from PubChem (CID 57393912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).