(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane

C15H26O3 — CID 22855992

IUPAC(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane
SMILESCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C15H26O3/c1-4-5-6-7-8-9-13-15(11-18-15)14(16-3)12(2)10-17-13/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+/t12-,13-,14-,15+/m0/s1
InChIKeyYVTPNZFLJHOMQC-IYAWOYCZSA-N
MW254.37 g/mol
LogP2.94
Rot. Bonds6

About (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane

(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane (PubChem CID 22855992) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane
PubChem CID22855992
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane
SMILESCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C15H26O3/c1-4-5-6-7-8-9-13-15(11-18-15)14(16-3)12(2)10-17-13/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+/t12-,13-,14-,15+/m0/s1
InChIKeyYVTPNZFLJHOMQC-IYAWOYCZSA-N
XLogP2.94
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-amine
CID 67672310
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-undec-1-enyloxan-3-amine
CID 67674235
(2S,3R,4S,5S)-4-[(E)-dec-1-enyl]-2-methoxy-5-methyloxan-3-ol
CID 67805624
2-nonadec-10-enyloxirane
CID 54194145
[(2R,3R,4R,5S)-2-dec-1-enyl-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67879762
[(2S,3R,4S,5S)-2-[(E)-dec-1-enyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67673864
2-(oct-1-enoxymethyl)oxirane
CID 57286562
2-[[(E)-heptadec-1-enoxy]methyl]oxirane
CID 21225255
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane (CID 22855992) is (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane is CCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2.
What is the InChIKey of (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane?
The InChIKey is YVTPNZFLJHOMQC-IYAWOYCZSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-5-6-7-8-9-13-15(11-18-15)14(16-3)12(2)10-17-13/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+/t12-,13-,14-,15+/m0/s1.
What are the key properties of (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane?
(3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane has a molecular weight of 254.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8S)-8-[(E)-hept-1-enyl]-4-methoxy-5-methyl-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 22855992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).