[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol

C14H22O3 — CID 24754709

IUPAC[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol
SMILESCCCCC/C=C/[C@@H]1O[C@H]2CC(CO)=C[C@@H]1O2
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-12-13-8-11(10-15)9-14(16-12)17-13/h6-8,12-15H,2-5,9-10H2,1H3/b7-6+/t12-,13-,14+/m0/s1
InChIKeyHJLUDGUCGLLVPE-LBDXXUFISA-N
MW238.33 g/mol
LogP2.56
Rot. Bonds6

About [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol

[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol (PubChem CID 24754709) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol.

Molecular Properties

Compound Name[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol
PubChem CID24754709
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol
SMILESCCCCC/C=C/[C@@H]1O[C@H]2CC(CO)=C[C@@H]1O2
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-12-13-8-11(10-15)9-14(16-12)17-13/h6-8,12-15H,2-5,9-10H2,1H3/b7-6+/t12-,13-,14+/m0/s1
InChIKeyHJLUDGUCGLLVPE-LBDXXUFISA-N
XLogP2.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.56
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'}

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Related Compounds

[(3R,6S)-3-methyl-6-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran-5-yl]methanol
CID 67805506
4-hept-1-enyloxetan-2-ol
CID 140814520
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
(1R)-1-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]hexan-1-ol
CID 102277022
cis-(1S,2R)-2-[(Z)-hept-1-enyl]cyclohexan-1-ol
CID 72704279
5-[(E)-non-1-enyl]cyclopenta-1,3-diene
CID 15399897
(3R)-3-[(E)-oct-1-enyl]cyclopenten-1-ol
CID 134894559
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium
CID 101100878
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 163063918

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol?
The IUPAC name of [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol (CID 24754709) is [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol.
What is the SMILES notation for [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol?
The canonical SMILES for [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol is CCCCC/C=C/[C@@H]1O[C@H]2CC(CO)=C[C@@H]1O2.
What is the InChIKey of [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol?
The InChIKey is HJLUDGUCGLLVPE-LBDXXUFISA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-12-13-8-11(10-15)9-14(16-12)17-13/h6-8,12-15H,2-5,9-10H2,1H3/b7-6+/t12-,13-,14+/m0/s1.
What are the key properties of [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol?
[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol has a molecular weight of 238.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol is sourced from PubChem (CID 24754709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).