(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol

C21H30O4 — CID 102137513

IUPAC(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol
SMILESC=CC/C=C/C=C/[C@H]1O[C@H]2C[C@H]3OCCC[C@]3(C)O[C@@H]2C=C[C@]1(C)O
InChIInChI=1S/C21H30O4/c1-4-5-6-7-8-10-18-20(2,22)13-11-16-17(24-18)15-19-21(3,25-16)12-9-14-23-19/h4,6-8,10-11,13,16-19,22H,1,5,9,12,14-15H2,2-3H3/b7-6+,10-8+/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyLJHZFZQOYGBHKD-MRRSGALLSA-N
MW346.47 g/mol
LogP3.48
Rot. Bonds4

About (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol

(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol (PubChem CID 102137513) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol.

Molecular Properties

Compound Name(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol
PubChem CID102137513
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol
SMILESC=CC/C=C/C=C/[C@H]1O[C@H]2C[C@H]3OCCC[C@]3(C)O[C@@H]2C=C[C@]1(C)O
InChIInChI=1S/C21H30O4/c1-4-5-6-7-8-10-18-20(2,22)13-11-16-17(24-18)15-19-21(3,25-16)12-9-14-23-19/h4,6-8,10-11,13,16-19,22H,1,5,9,12,14-15H2,2-3H3/b7-6+,10-8+/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyLJHZFZQOYGBHKD-MRRSGALLSA-N
XLogP3.48
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol?
The IUPAC name of (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol (CID 102137513) is (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol.
What is the SMILES notation for (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol?
The canonical SMILES for (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol is C=CC/C=C/C=C/[C@H]1O[C@H]2C[C@H]3OCCC[C@]3(C)O[C@@H]2C=C[C@]1(C)O.
What is the InChIKey of (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol?
The InChIKey is LJHZFZQOYGBHKD-MRRSGALLSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-5-6-7-8-10-18-20(2,22)13-11-16-17(24-18)15-19-21(3,25-16)12-9-14-23-19/h4,6-8,10-11,13,16-19,22H,1,5,9,12,14-15H2,2-3H3/b7-6+,10-8+/t16-,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol?
(1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol has a molecular weight of 346.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S,12R,13S)-12-[(1E,3E)-hepta-1,3,6-trienyl]-3,13-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-13-ol is sourced from PubChem (CID 102137513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).