(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol

C25H40O3 — CID 10385633

IUPAC(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol
SMILESC=CCC/C=C/C=C(\C)CC(C)/C=C/C=C/C[C@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C25H40O3/c1-7-8-9-10-12-15-19(2)18-20(3)16-13-11-14-17-23-21(4)24(26)22(5)25(6,27)28-23/h7,10-16,20-24,26-27H,1,8-9,17-18H2,2-6H3/b12-10+,14-11+,16-13+,19-15+/t20?,21-,22+,23+,24-,25-/m0/s1
InChIKeySWUALYMOWVVPCX-YKMKTZHPSA-N
MW388.59 g/mol
LogP5.72
Rot. Bonds10

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

(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol (PubChem CID 10385633) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol
PubChem CID10385633
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol
SMILESC=CCC/C=C/C=C(\C)CC(C)/C=C/C=C/C[C@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C25H40O3/c1-7-8-9-10-12-15-19(2)18-20(3)16-13-11-14-17-23-21(4)24(26)22(5)25(6,27)28-23/h7,10-16,20-24,26-27H,1,8-9,17-18H2,2-6H3/b12-10+,14-11+,16-13+,19-15+/t20?,21-,22+,23+,24-,25-/m0/s1
InChIKeySWUALYMOWVVPCX-YKMKTZHPSA-N
XLogP5.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol (CID 10385633) is (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol is C=CCC/C=C/C=C(\C)CC(C)/C=C/C=C/C[C@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol?
The InChIKey is SWUALYMOWVVPCX-YKMKTZHPSA-N. The full InChI is InChI=1S/C25H40O3/c1-7-8-9-10-12-15-19(2)18-20(3)16-13-11-14-17-23-21(4)24(26)22(5)25(6,27)28-23/h7,10-16,20-24,26-27H,1,8-9,17-18H2,2-6H3/b12-10+,14-11+,16-13+,19-15+/t20?,21-,22+,23+,24-,25-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol?
(2S,3R,4S,5R,6R)-6-[(2E,4E,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol has a molecular weight of 388.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 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,8E,10E)-6,8-dimethylpentadeca-2,4,8,10,14-pentaenyl]-2,3,5-trimethyloxane-2,4-diol is sourced from PubChem (CID 10385633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).