[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate

C20H26O7 — CID 86581490

IUPAC[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C20H26O7/c1-11(2)7-16(22)25-10-13-17-14(21)8-12(3)20(24)6-5-19(4,27-20)9-15(17)26-18(13)23/h7,9,12,14,21,24H,5-6,8,10H2,1-4H3/b15-9+/t12-,14+,19-,20+/m1/s1
InChIKeySNBCZDOBDXNJBL-YDDDODMCSA-N
MW378.42 g/mol
LogP1.89
Rot. Bonds3

About [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate

[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate (PubChem CID 86581490) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate
PubChem CID86581490
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C20H26O7/c1-11(2)7-16(22)25-10-13-17-14(21)8-12(3)20(24)6-5-19(4,27-20)9-15(17)26-18(13)23/h7,9,12,14,21,24H,5-6,8,10H2,1-4H3/b15-9+/t12-,14+,19-,20+/m1/s1
InChIKeySNBCZDOBDXNJBL-YDDDODMCSA-N
XLogP1.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate (CID 86581490) is [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O.
What is the InChIKey of [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate?
The InChIKey is SNBCZDOBDXNJBL-YDDDODMCSA-N. The full InChI is InChI=1S/C20H26O7/c1-11(2)7-16(22)25-10-13-17-14(21)8-12(3)20(24)6-5-19(4,27-20)9-15(17)26-18(13)23/h7,9,12,14,21,24H,5-6,8,10H2,1-4H3/b15-9+/t12-,14+,19-,20+/m1/s1.
What are the key properties of [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate?
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 86581490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).