[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate

C24H36O5 — CID 101209680

IUPAC[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C(C)C)=C\C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(2)20-13-11-16(3)9-8-10-17(4)12-14-21-24(7,29-21)23(28-19(6)26)22(20)27-18(5)25/h10-11,13,15,21-23H,8-9,12,14H2,1-7H3/b16-11-,17-10-,20-13-/t21-,22+,23-,24-/m0/s1
InChIKeySLZFGKPBZNIZNQ-IPTMCUPZSA-N
MW404.55 g/mol
LogP5.06
Rot. Bonds3

About [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate

[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate (PubChem CID 101209680) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
PubChem CID101209680
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C(C)C)=C\C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(2)20-13-11-16(3)9-8-10-17(4)12-14-21-24(7,29-21)23(28-19(6)26)22(20)27-18(5)25/h10-11,13,15,21-23H,8-9,12,14H2,1-7H3/b16-11-,17-10-,20-13-/t21-,22+,23-,24-/m0/s1
InChIKeySLZFGKPBZNIZNQ-IPTMCUPZSA-N
XLogP5.06
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate with MolForge

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Related Compounds

[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
Flaccidoxide-13-Acetate
CID 10573301
Gibberosene D
CID 24801756
[(1R,4E,6S,7R,10E,14R)-6-acetyloxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 44481240
2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
CID 10521540
[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
CID 10341068
Gibberosene B
CID 44448197
Flaccidoxide
CID 44558959
Lobophynin B
CID 44566672
[(1R,4E,7R,8S,9S,10R)-7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl acetate
CID 44575372
Haliangicin
CID 10090950
ethyl (2E,4E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4-dienoate
CID 44284359

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate (CID 101209680) is [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate is CC(=O)O[C@@H]1/C(C(C)C)=C\C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The InChIKey is SLZFGKPBZNIZNQ-IPTMCUPZSA-N. The full InChI is InChI=1S/C24H36O5/c1-15(2)20-13-11-16(3)9-8-10-17(4)12-14-21-24(7,29-21)23(28-19(6)26)22(20)27-18(5)25/h10-11,13,15,21-23H,8-9,12,14H2,1-7H3/b16-11-,17-10-,20-13-/t21-,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
[(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4Z,6Z,10Z,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate is sourced from PubChem (CID 101209680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).