(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane

C19H32O2 — CID 121338763

IUPAC(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane
SMILESC=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCCC
InChIInChI=1S/C19H32O2/c1-6-8-10-16(4)13-18-17(14-19(20-5)21-18)12-11-15(3)9-7-2/h7,9,13,17-19H,2,6,8,10-12,14H2,1,3-5H3/b15-9+,16-13+/t17-,18+,19?/m0/s1
InChIKeyNBLGJIYDOWYRJA-MELJTJRLSA-N
MW292.46 g/mol
LogP5.41
Rot. Bonds9

About (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane

(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane (PubChem CID 121338763) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane.

Molecular Properties

Compound Name(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane
PubChem CID121338763
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane
SMILESC=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCCC
InChIInChI=1S/C19H32O2/c1-6-8-10-16(4)13-18-17(14-19(20-5)21-18)12-11-15(3)9-7-2/h7,9,13,17-19H,2,6,8,10-12,14H2,1,3-5H3/b15-9+,16-13+/t17-,18+,19?/m0/s1
InChIKeyNBLGJIYDOWYRJA-MELJTJRLSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane
CID 118243197

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane?
The IUPAC name of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane (CID 121338763) is (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane.
What is the SMILES notation for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane?
The canonical SMILES for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane is C=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCCC.
What is the InChIKey of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane?
The InChIKey is NBLGJIYDOWYRJA-MELJTJRLSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-8-10-16(4)13-18-17(14-19(20-5)21-18)12-11-15(3)9-7-2/h7,9,13,17-19H,2,6,8,10-12,14H2,1,3-5H3/b15-9+,16-13+/t17-,18+,19?/m0/s1.
What are the key properties of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane?
(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane has a molecular weight of 292.46 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylhex-1-enyl]oxolane is sourced from PubChem (CID 121338763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).