[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate

C22H36O5 — CID 11794189

IUPAC[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@](C)(O)CC1=O
InChIInChI=1S/C22H36O5/c1-16(2)18-8-12-20(4,15-27-17(3)23)19(24)14-22(6,26)11-7-10-21(5,25)13-9-18/h7,9,11,13,16,18,25-26H,8,10,12,14-15H2,1-6H3/b11-7+,13-9+/t18-,20-,21-,22+/m1/s1
InChIKeyMOTBGHLVUHHVFC-DCURBPOESA-N
MW380.53 g/mol
LogP3.59
Rot. Bonds3

About [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate

[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate (PubChem CID 11794189) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate
PubChem CID11794189
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@](C)(O)CC1=O
InChIInChI=1S/C22H36O5/c1-16(2)18-8-12-20(4,15-27-17(3)23)19(24)14-22(6,26)11-7-10-21(5,25)13-9-18/h7,9,11,13,16,18,25-26H,8,10,12,14-15H2,1-6H3/b11-7+,13-9+/t18-,20-,21-,22+/m1/s1
InChIKeyMOTBGHLVUHHVFC-DCURBPOESA-N
XLogP3.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate?
The IUPAC name of [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate (CID 11794189) is [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate?
The canonical SMILES for [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@](C)(O)CC1=O.
What is the InChIKey of [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate?
The InChIKey is MOTBGHLVUHHVFC-DCURBPOESA-N. The full InChI is InChI=1S/C22H36O5/c1-16(2)18-8-12-20(4,15-27-17(3)23)19(24)14-22(6,26)11-7-10-21(5,25)13-9-18/h7,9,11,13,16,18,25-26H,8,10,12,14-15H2,1-6H3/b11-7+,13-9+/t18-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate?
[(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate has a molecular weight of 380.53 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate is sourced from PubChem (CID 11794189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).