(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol

C26H42O3 — CID 11112198

IUPAC(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol
SMILESC=CCC/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/C[C@H]1O[C@](C)(OC)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C26H42O3/c1-8-9-10-11-13-16-20(2)19-21(3)17-14-12-15-18-24-22(4)25(27)23(5)26(6,28-7)29-24/h8,11-17,21-25,27H,1,9-10,18-19H2,2-7H3/b13-11+,15-12+,17-14+,20-16+/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKeyODSAZZFFLRFGAW-ALXWAZIASA-N
MW402.62 g/mol
LogP6.38
Rot. Bonds11

About (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol

(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol (PubChem CID 11112198) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol
PubChem CID11112198
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol
SMILESC=CCC/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/C[C@H]1O[C@](C)(OC)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C26H42O3/c1-8-9-10-11-13-16-20(2)19-21(3)17-14-12-15-18-24-22(4)25(27)23(5)26(6,28-7)29-24/h8,11-17,21-25,27H,1,9-10,18-19H2,2-7H3/b13-11+,15-12+,17-14+,20-16+/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKeyODSAZZFFLRFGAW-ALXWAZIASA-N
XLogP6.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol (CID 11112198) is (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol is C=CCC/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/C[C@H]1O[C@](C)(OC)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol?
The InChIKey is ODSAZZFFLRFGAW-ALXWAZIASA-N. The full InChI is InChI=1S/C26H42O3/c1-8-9-10-11-13-16-20(2)19-21(3)17-14-12-15-18-24-22(4)25(27)23(5)26(6,28-7)29-24/h8,11-17,21-25,27H,1,9-10,18-19H2,2-7H3/b13-11+,15-12+,17-14+,20-16+/t21-,22-,23+,24+,25-,26-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol?
(2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol has a molecular weight of 402.62 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-[(2E,4E,6R,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2-methoxy-2,3,5-trimethyloxan-4-ol is sourced from PubChem (CID 11112198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).