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

C20H32O4 — CID 163038164

IUPAC[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@H]2O[C@]12C
InChIInChI=1S/C20H32O4/c1-12(2)11-17(21)23-16-10-8-14(5)7-9-15(13(3)4)18(22)19-20(16,6)24-19/h8,11,13,15-16,18-19,22H,7,9-10H2,1-6H3/b14-8+/t15-,16-,18+,19+,20+/m0/s1
InChIKeyVZFXAIKRRNKQFU-GALPBTBASA-N
MW336.47 g/mol
LogP3.79
Rot. Bonds3

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

[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate (PubChem CID 163038164) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate
PubChem CID163038164
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@H]2O[C@]12C
InChIInChI=1S/C20H32O4/c1-12(2)11-17(21)23-16-10-8-14(5)7-9-15(13(3)4)18(22)19-20(16,6)24-19/h8,11,13,15-16,18-19,22H,7,9-10H2,1-6H3/b14-8+/t15-,16-,18+,19+,20+/m0/s1
InChIKeyVZFXAIKRRNKQFU-GALPBTBASA-N
XLogP3.79
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

Laulimalide
CID 6918457
(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(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,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
[(E,1S)-1-[(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-12-yl]-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl] acetate
CID 44369766
[(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]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369846
(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
Phomaketide E
CID 137638672
Pseudomonic acid B
CID 20055691
fijianolide E
CID 44427408
(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
[(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate
CID 10685375

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate (CID 163038164) is [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@H]2O[C@]12C.
What is the InChIKey of [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate?
The InChIKey is VZFXAIKRRNKQFU-GALPBTBASA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)11-17(21)23-16-10-8-14(5)7-9-15(13(3)4)18(22)19-20(16,6)24-19/h8,11,13,15-16,18-19,22H,7,9-10H2,1-6H3/b14-8+/t15-,16-,18+,19+,20+/m0/s1.
What are the key properties of [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate?
[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163038164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).