[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate

C22H36O4 — CID 6480216

IUPAC[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate
SMILESCC(=O)O[C@]1(C)/C=C/C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C22H36O4/c1-15-8-7-11-22(6,26-16(2)23)14-18(24)19-17(20(3,4)25)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17-,18+,19-,21+,22-/m1/s1
InChIKeyHXNTUGGXVUBGMN-LWOYXUSCSA-N
MW364.53 g/mol
LogP4.01
Rot. Bonds2

About [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate

[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate (PubChem CID 6480216) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate
PubChem CID6480216
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate
SMILESCC(=O)O[C@]1(C)/C=C/C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C22H36O4/c1-15-8-7-11-22(6,26-16(2)23)14-18(24)19-17(20(3,4)25)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17-,18+,19-,21+,22-/m1/s1
InChIKeyHXNTUGGXVUBGMN-LWOYXUSCSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate (CID 6480216) is [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate is CC(=O)O[C@]1(C)/C=C/C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C1.
What is the InChIKey of [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate?
The InChIKey is HXNTUGGXVUBGMN-LWOYXUSCSA-N. The full InChI is InChI=1S/C22H36O4/c1-15-8-7-11-22(6,26-16(2)23)14-18(24)19-17(20(3,4)25)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17-,18+,19-,21+,22-/m1/s1.
What are the key properties of [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate?
[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate is sourced from PubChem (CID 6480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).