[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate

C17H28O4 — CID 15699879

IUPAC[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C1
InChIInChI=1S/C17H28O4/c1-10(2)14-7-6-11(3)8-13(20-12(4)18)9-17(5)16(21-17)15(14)19/h8,10,13-16,19H,6-7,9H2,1-5H3/b11-8+/t13-,14-,15+,16-,17-/m0/s1
InChIKeyKAORYHGWGQFHAO-XCNNTIEZSA-N
MW296.41 g/mol
LogP2.84
Rot. Bonds2

About [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate

[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate (PubChem CID 15699879) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
PubChem CID15699879
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C1
InChIInChI=1S/C17H28O4/c1-10(2)14-7-6-11(3)8-13(20-12(4)18)9-17(5)16(21-17)15(14)19/h8,10,13-16,19H,6-7,9H2,1-5H3/b11-8+/t13-,14-,15+,16-,17-/m0/s1
InChIKeyKAORYHGWGQFHAO-XCNNTIEZSA-N
XLogP2.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Laulimalide
CID 6918457
Asperdiol acetate
CID 10594833
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
(1R,3S,7R,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369863
(1R,2R,4S,5S,6R,7S)4,5-Epoxygermacra-9Z-en-1,2,6-triol
CID 11380214
Phomaketide E
CID 137638672
(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-methoxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11353044
(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one
CID 44369816
[(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate
CID 10685375
(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
CID 11299991
11-Oxabicyclo(8.1.0)undec-6-ene-2,4-diol, 6,10-dimethyl-3-(1-methylethyl)-, diacetate, (1S,2R,3R,4S,6E,10S)-
CID 13559439
Stachatranone B
CID 145721048

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate?
The IUPAC name of [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate (CID 15699879) is [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate?
The canonical SMILES for [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate is CC(=O)O[C@H]1/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C1.
What is the InChIKey of [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate?
The InChIKey is KAORYHGWGQFHAO-XCNNTIEZSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)14-7-6-11(3)8-13(20-12(4)18)9-17(5)16(21-17)15(14)19/h8,10,13-16,19H,6-7,9H2,1-5H3/b11-8+/t13-,14-,15+,16-,17-/m0/s1.
What are the key properties of [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate?
[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate is sourced from PubChem (CID 15699879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).