(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane

C28H36O4 — CID 10884627

IUPAC(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)C[C@@H]2OC[C@H]1O2)OCc1ccccc1
InChIInChI=1S/C28H36O4/c1-2-3-6-15-24(29-19-22-11-7-4-8-12-22)16-17-25-26(18-28-31-21-27(25)32-28)30-20-23-13-9-5-10-14-23/h4-5,7-14,16-17,24-28H,2-3,6,15,18-21H2,1H3/b17-16+/t24-,25-,26+,27+,28+/m0/s1
InChIKeyMQKBTZYRGACMRM-RTYNNDQNSA-N
MW436.59 g/mol
LogP6.06
Rot. Bonds12

About (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane

(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 10884627) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane
PubChem CID10884627
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)C[C@@H]2OC[C@H]1O2)OCc1ccccc1
InChIInChI=1S/C28H36O4/c1-2-3-6-15-24(29-19-22-11-7-4-8-12-22)16-17-25-26(18-28-31-21-27(25)32-28)30-20-23-13-9-5-10-14-23/h4-5,7-14,16-17,24-28H,2-3,6,15,18-21H2,1H3/b17-16+/t24-,25-,26+,27+,28+/m0/s1
InChIKeyMQKBTZYRGACMRM-RTYNNDQNSA-N
XLogP6.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one
CID 10930011
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dienal
CID 11449051
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 172713397
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid
CID 70531560
1-phenylmethoxydecan-1-ol
CID 152749890
(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol
CID 155161423
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
(2R,3R,6R)-6-ethenyl-2-pentyl-3-phenylmethoxyoxane
CID 134843487
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane (CID 10884627) is (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane is CCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)C[C@@H]2OC[C@H]1O2)OCc1ccccc1.
What is the InChIKey of (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is MQKBTZYRGACMRM-RTYNNDQNSA-N. The full InChI is InChI=1S/C28H36O4/c1-2-3-6-15-24(29-19-22-11-7-4-8-12-22)16-17-25-26(18-28-31-21-27(25)32-28)30-20-23-13-9-5-10-14-23/h4-5,7-14,16-17,24-28H,2-3,6,15,18-21H2,1H3/b17-16+/t24-,25-,26+,27+,28+/m0/s1.
What are the key properties of (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane?
(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 436.59 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 10884627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).