(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one

C19H28O5 — CID 163066198

IUPAC(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O
InChIInChI=1S/C19H28O5/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15-19(13)16(21)18(4,23-15)24-17(19)22/h6-9,11-16,20-21H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18-,19-/m1/s1
InChIKeyKMJIBJZHUZVXRL-FOUMXNLPSA-N
MW336.43 g/mol
LogP2.18
Rot. Bonds5

About (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one

(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one (PubChem CID 163066198) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
PubChem CID163066198
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O
InChIInChI=1S/C19H28O5/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15-19(13)16(21)18(4,23-15)24-17(19)22/h6-9,11-16,20-21H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18-,19-/m1/s1
InChIKeyKMJIBJZHUZVXRL-FOUMXNLPSA-N
XLogP2.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one?
The IUPAC name of (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one (CID 163066198) is (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one.
What is the SMILES notation for (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one?
The canonical SMILES for (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one is CC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O.
What is the InChIKey of (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one?
The InChIKey is KMJIBJZHUZVXRL-FOUMXNLPSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15-19(13)16(21)18(4,23-15)24-17(19)22/h6-9,11-16,20-21H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18-,19-/m1/s1.
What are the key properties of (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one?
(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one has a molecular weight of 336.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one is sourced from PubChem (CID 163066198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).