(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol

C17H26O4 — CID 10880938

IUPAC(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol
SMILESC=C(C)CC[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1O
InChIInChI=1S/C17H26O4/c1-10(2)4-5-13-12(18)8-14-15(20-13)9-16-17(21-14)11(3)6-7-19-16/h6,12-18H,1,4-5,7-9H2,2-3H3/t12-,13+,14+,15-,16+,17-/m1/s1
InChIKeyJBUQSKQKUMWFNP-DYSFYUKASA-N
MW294.39 g/mol
LogP2.36
Rot. Bonds3

About (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol

(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol (PubChem CID 10880938) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol
PubChem CID10880938
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol
SMILESC=C(C)CC[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1O
InChIInChI=1S/C17H26O4/c1-10(2)4-5-13-12(18)8-14-15(20-13)9-16-17(21-14)11(3)6-7-19-16/h6,12-18H,1,4-5,7-9H2,2-3H3/t12-,13+,14+,15-,16+,17-/m1/s1
InChIKeyJBUQSKQKUMWFNP-DYSFYUKASA-N
XLogP2.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol?
The IUPAC name of (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol (CID 10880938) is (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol.
What is the SMILES notation for (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol?
The canonical SMILES for (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol is C=C(C)CC[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1O.
What is the InChIKey of (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol?
The InChIKey is JBUQSKQKUMWFNP-DYSFYUKASA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)4-5-13-12(18)8-14-15(20-13)9-16-17(21-14)11(3)6-7-19-16/h6,12-18H,1,4-5,7-9H2,2-3H3/t12-,13+,14+,15-,16+,17-/m1/s1.
What are the key properties of (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol?
(1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol has a molecular weight of 294.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,10S)-14-methyl-6-(3-methylbut-3-enyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-ol is sourced from PubChem (CID 10880938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).