2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate

C22H36O4 — CID 162938655

IUPAC2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC[C@]2(C)/C=C/[C@H](C)CC(O)/C=C(\C)C[C@H](O)C12
InChIInChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)26-16(3)23)20(22)19(25)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17?,18?,19-,20?,22-/m0/s1
InChIKeyYVXKBXZXMGSJNO-HVLRXHAQSA-N
MW364.53 g/mol
LogP4.01
Rot. Bonds2

About 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate

2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate (PubChem CID 162938655) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
PubChem CID162938655
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC[C@]2(C)/C=C/[C@H](C)CC(O)/C=C(\C)C[C@H](O)C12
InChIInChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)26-16(3)23)20(22)19(25)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17?,18?,19-,20?,22-/m0/s1
InChIKeyYVXKBXZXMGSJNO-HVLRXHAQSA-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 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate (CID 162938655) is 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CC[C@]2(C)/C=C/[C@H](C)CC(O)/C=C(\C)C[C@H](O)C12.
What is the InChIKey of 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The InChIKey is YVXKBXZXMGSJNO-HVLRXHAQSA-N. The full InChI is InChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)26-16(3)23)20(22)19(25)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17?,18?,19-,20?,22-/m0/s1.
What are the key properties of 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-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 2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate is sourced from PubChem (CID 162938655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).