(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one

C25H30O3 — CID 57399131

IUPAC(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H]1CC[C@]3(C)Oc4ccccc4C=C3[C@H]21
InChIInChI=1S/C25H30O3/c1-23(2)13-18(26)22-20(14-23)27-24(3,4)16-10-11-25(5)17(21(16)22)12-15-8-6-7-9-19(15)28-25/h6-9,12,16,21H,10-11,13-14H2,1-5H3/t16-,21-,25+/m1/s1
InChIKeyVZBSHPZKUIYKKR-YCEDGAFSSA-N
MW378.51 g/mol
LogP5.70
Rot. Bonds

About (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one

(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one (PubChem CID 57399131) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one.

Molecular Properties

Compound Name(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one
PubChem CID57399131
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H]1CC[C@]3(C)Oc4ccccc4C=C3[C@H]21
InChIInChI=1S/C25H30O3/c1-23(2)13-18(26)22-20(14-23)27-24(3,4)16-10-11-25(5)17(21(16)22)12-15-8-6-7-9-19(15)28-25/h6-9,12,16,21H,10-11,13-14H2,1-5H3/t16-,21-,25+/m1/s1
InChIKeyVZBSHPZKUIYKKR-YCEDGAFSSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one?
The IUPAC name of (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one (CID 57399131) is (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one.
What is the SMILES notation for (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one?
The canonical SMILES for (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one is CC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H]1CC[C@]3(C)Oc4ccccc4C=C3[C@H]21.
What is the InChIKey of (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one?
The InChIKey is VZBSHPZKUIYKKR-YCEDGAFSSA-N. The full InChI is InChI=1S/C25H30O3/c1-23(2)13-18(26)22-20(14-23)27-24(3,4)16-10-11-25(5)17(21(16)22)12-15-8-6-7-9-19(15)28-25/h6-9,12,16,21H,10-11,13-14H2,1-5H3/t16-,21-,25+/m1/s1.
What are the key properties of (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one?
(6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one has a molecular weight of 378.51 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8aS,14bR)-3,3,6,6,8a-pentamethyl-2,4,6a,7,8,14b-hexahydrochromeno[4,3-a]xanthen-1-one is sourced from PubChem (CID 57399131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).