(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene

C13H26O4 — CID 23635077

IUPAC(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene
SMILESC=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)COCOC
InChIInChI=1S/C13H26O4/c1-7-12(15-5)11(3)13(16-6)10(2)8-17-9-14-4/h7,10-13H,1,8-9H2,2-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyCECSAPYGODHDPA-RNJOBUHISA-N
MW246.35 g/mol
LogP2.10
Rot. Bonds10

About (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene

(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene (PubChem CID 23635077) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene.

Molecular Properties

Compound Name(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene
PubChem CID23635077
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene
SMILESC=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)COCOC
InChIInChI=1S/C13H26O4/c1-7-12(15-5)11(3)13(16-6)10(2)8-17-9-14-4/h7,10-13H,1,8-9H2,2-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyCECSAPYGODHDPA-RNJOBUHISA-N
XLogP2.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 23635075
[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate
CID 23635076
(3R,5R,6R)-2-ethenyl-6-methoxy-3,4,5-trimethyloxane
CID 58241359
(3R,4S,6R)-2-ethenyl-6-methoxy-3,4,5-trimethyloxane
CID 58241381
(3R,5S,6S)-2-ethenyl-6-methoxy-3,4,5-trimethyloxane
CID 123210808
(3R,4S,6S)-2-ethenyl-6-methoxy-3,4,5-trimethyloxane
CID 123802921
2-Ethenyl-2-methoxy-3-methyloxane
CID 159185549
2-methoxy-3-[(E)-1-methoxybut-2-enyl]oxane
CID 10241901
(2R,3R,4R,7S)-7-methoxy-3-(methoxymethoxy)-2,4-dimethylnon-8-en-1-ol
CID 10848940
(2S,3S,4R,5R,6R)-2-ethenyl-4,6-dimethoxy-3,5-dimethyloxane
CID 16038897
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
CID 164994193

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene?
The IUPAC name of (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene (CID 23635077) is (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene.
What is the SMILES notation for (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene?
The canonical SMILES for (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene is C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)COCOC.
What is the InChIKey of (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene?
The InChIKey is CECSAPYGODHDPA-RNJOBUHISA-N. The full InChI is InChI=1S/C13H26O4/c1-7-12(15-5)11(3)13(16-6)10(2)8-17-9-14-4/h7,10-13H,1,8-9H2,2-6H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene?
(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene has a molecular weight of 246.35 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene is sourced from PubChem (CID 23635077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).