[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate

C22H36O5 — CID 162865637

IUPAC[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)C[C@@H](O)[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O5/c1-14(2)22(26)9-8-21(5)7-6-17(13-23)12-18(27-16(4)24)10-15(3)11-19(25)20(21)22/h6,10,14,18-20,23,25-26H,7-9,11-13H2,1-5H3/b15-10+,17-6-/t18-,19-,20-,21+,22-/m1/s1
InChIKeyUVSDLGIXSNUFRQ-IIJIHJCRSA-N
MW380.53 g/mol
LogP3.13
Rot. Bonds3

About [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate

[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (PubChem CID 162865637) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
PubChem CID162865637
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)C[C@@H](O)[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O5/c1-14(2)22(26)9-8-21(5)7-6-17(13-23)12-18(27-16(4)24)10-15(3)11-19(25)20(21)22/h6,10,14,18-20,23,25-26H,7-9,11-13H2,1-5H3/b15-10+,17-6-/t18-,19-,20-,21+,22-/m1/s1
InChIKeyUVSDLGIXSNUFRQ-IIJIHJCRSA-N
XLogP3.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The IUPAC name of [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (CID 162865637) is [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.
What is the SMILES notation for [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The canonical SMILES for [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is CC(=O)O[C@@H]1/C=C(\C)C[C@@H](O)[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The InChIKey is UVSDLGIXSNUFRQ-IIJIHJCRSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(2)22(26)9-8-21(5)7-6-17(13-23)12-18(27-16(4)24)10-15(3)11-19(25)20(21)22/h6,10,14,18-20,23,25-26H,7-9,11-13H2,1-5H3/b15-10+,17-6-/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
[(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5Z,8S,9E,12R,12aS)-1,12-dihydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is sourced from PubChem (CID 162865637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).