(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen

C21H32O2 — CID 170570915

IUPAC(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)OC3=CC(=O)CCC3=C[C@H]21.[H][H]
InChIInChI=1S/C21H30O2.H2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)12-14-6-7-15(22)13-16(14)23-21;/h12-13,17-18H,5-11H2,1-4H3;1H/t17?,18-,20+,21+;/m1./s1
InChIKeyKYTMANNDYIDSED-UCEZAPSESA-N
MW316.49 g/mol
LogP5.44
Rot. Bonds

About (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen

(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen (PubChem CID 170570915) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen.

Molecular Properties

Compound Name(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen
PubChem CID170570915
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)OC3=CC(=O)CCC3=C[C@H]21.[H][H]
InChIInChI=1S/C21H30O2.H2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)12-14-6-7-15(22)13-16(14)23-21;/h12-13,17-18H,5-11H2,1-4H3;1H/t17?,18-,20+,21+;/m1./s1
InChIKeyKYTMANNDYIDSED-UCEZAPSESA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen?
The IUPAC name of (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen (CID 170570915) is (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen.
What is the SMILES notation for (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen?
The canonical SMILES for (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen is CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)OC3=CC(=O)CCC3=C[C@H]21.[H][H].
What is the InChIKey of (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen?
The InChIKey is KYTMANNDYIDSED-UCEZAPSESA-N. The full InChI is InChI=1S/C21H30O2.H2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)12-14-6-7-15(22)13-16(14)23-21;/h12-13,17-18H,5-11H2,1-4H3;1H/t17?,18-,20+,21+;/m1./s1.
What are the key properties of (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen?
(6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen has a molecular weight of 316.49 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-2,3,4a,5,6,10,11,12a-octahydro-1H-benzo[a]xanthen-9-one;molecular hydrogen is sourced from PubChem (CID 170570915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).