(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one

C22H30O2 — CID 122184963

IUPAC(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CCc4ccc(O)cc4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O2/c1-20(2)17-9-11-21(3)16-13-15(23)7-5-14(16)6-8-18(21)22(17,4)12-10-19(20)24/h5,7,13,17-18,23H,6,8-12H2,1-4H3/t17-,18-,21-,22-/m0/s1
InChIKeyNGCQAWJJPMBLJJ-GPHNJDIKSA-N
MW326.48 g/mol
LogP5.02
Rot. Bonds

About (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one

(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one (PubChem CID 122184963) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one.

Molecular Properties

Compound Name(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one
PubChem CID122184963
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CCc4ccc(O)cc4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O2/c1-20(2)17-9-11-21(3)16-13-15(23)7-5-14(16)6-8-18(21)22(17,4)12-10-19(20)24/h5,7,13,17-18,23H,6,8-12H2,1-4H3/t17-,18-,21-,22-/m0/s1
InChIKeyNGCQAWJJPMBLJJ-GPHNJDIKSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one?
The IUPAC name of (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one (CID 122184963) is (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one.
What is the SMILES notation for (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one?
The canonical SMILES for (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one is CC1(C)C(=O)CC[C@]2(C)[C@H]3CCc4ccc(O)cc4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one?
The InChIKey is NGCQAWJJPMBLJJ-GPHNJDIKSA-N. The full InChI is InChI=1S/C22H30O2/c1-20(2)17-9-11-21(3)16-13-15(23)7-5-14(16)6-8-18(21)22(17,4)12-10-19(20)24/h5,7,13,17-18,23H,6,8-12H2,1-4H3/t17-,18-,21-,22-/m0/s1.
What are the key properties of (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one?
(4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one has a molecular weight of 326.48 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 (4aR,4bR,10bR,12aR)-9-hydroxy-1,1,4a,10b-tetramethyl-3,4,4b,5,6,11,12,12a-octahydrochrysen-2-one is sourced from PubChem (CID 122184963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).