(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene

C22H36O2 — CID 101185909

IUPAC(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene
SMILESCCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCCC1(C)/C=C\CC2(C)C
InChIInChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-12,15,18H,7-10,13-14,16H2,1-6H3/b15-11-/t18-,21?,22+/m0/s1
InChIKeyYKMJLZSTJFJCTG-LZMFAXFMSA-N
MW332.53 g/mol
LogP6.17
Rot. Bonds3

About (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene

(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene (PubChem CID 101185909) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene.

Molecular Properties

Compound Name(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene
PubChem CID101185909
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene
SMILESCCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCCC1(C)/C=C\CC2(C)C
InChIInChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-12,15,18H,7-10,13-14,16H2,1-6H3/b15-11-/t18-,21?,22+/m0/s1
InChIKeyYKMJLZSTJFJCTG-LZMFAXFMSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene?
The IUPAC name of (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene (CID 101185909) is (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene.
What is the SMILES notation for (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene?
The canonical SMILES for (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene is CCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCCC1(C)/C=C\CC2(C)C.
What is the InChIKey of (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene?
The InChIKey is YKMJLZSTJFJCTG-LZMFAXFMSA-N. The full InChI is InChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-12,15,18H,7-10,13-14,16H2,1-6H3/b15-11-/t18-,21?,22+/m0/s1.
What are the key properties of (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene?
(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene has a molecular weight of 332.53 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene is sourced from PubChem (CID 101185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).