[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate

C22H36O4 — CID 15674659

IUPAC[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)[C@H](O)C[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
InChIInChI=1S/C22H36O4/c1-15(2)19-10-11-22(6,25)14-20(26-18(5)23)12-16(3)8-7-9-17(4)21(24)13-19/h9-12,15,19-21,24-25H,7-8,13-14H2,1-6H3/b11-10+,16-12-,17-9+/t19-,20-,21+,22+/m0/s1
InChIKeyCLLDSYFHQCFUQA-BQVTYIBBSA-N
MW364.53 g/mol
LogP4.32
Rot. Bonds2

About [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate

[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate (PubChem CID 15674659) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
PubChem CID15674659
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)[C@H](O)C[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
InChIInChI=1S/C22H36O4/c1-15(2)19-10-11-22(6,25)14-20(26-18(5)23)12-16(3)8-7-9-17(4)21(24)13-19/h9-12,15,19-21,24-25H,7-8,13-14H2,1-6H3/b11-10+,16-12-,17-9+/t19-,20-,21+,22+/m0/s1
InChIKeyCLLDSYFHQCFUQA-BQVTYIBBSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The IUPAC name of [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate (CID 15674659) is [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate.
What is the SMILES notation for [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The canonical SMILES for [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)[C@H](O)C[C@@H](C(C)C)/C=C/[C@@](C)(O)C1.
What is the InChIKey of [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The InChIKey is CLLDSYFHQCFUQA-BQVTYIBBSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(2)19-10-11-22(6,25)14-20(26-18(5)23)12-16(3)8-7-9-17(4)21(24)13-19/h9-12,15,19-21,24-25H,7-8,13-14H2,1-6H3/b11-10+,16-12-,17-9+/t19-,20-,21+,22+/m0/s1.
What are the key properties of [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate is sourced from PubChem (CID 15674659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).