(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane

C25H40O4 — CID 102428131

IUPAC(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
SMILESCCCCCCCCCCCC[C@@H]1OC2C(OCc3ccccc3)C1O[C@@H]2OC
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-22-23(24(28-21)25(26-2)29-22)27-19-20-16-13-12-14-17-20/h12-14,16-17,21-25H,3-11,15,18-19H2,1-2H3/t21-,22?,23?,24?,25-/m0/s1
InChIKeyFFQXBSANXRUPHD-GCPDBCJPSA-N
MW404.59 g/mol
LogP6.02
Rot. Bonds15

About (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane

(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 102428131) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID102428131
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
SMILESCCCCCCCCCCCC[C@@H]1OC2C(OCc3ccccc3)C1O[C@@H]2OC
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-22-23(24(28-21)25(26-2)29-22)27-19-20-16-13-12-14-17-20/h12-14,16-17,21-25H,3-11,15,18-19H2,1-2H3/t21-,22?,23?,24?,25-/m0/s1
InChIKeyFFQXBSANXRUPHD-GCPDBCJPSA-N
XLogP6.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(2R,3R,4R,5R)-5-decyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol
CID 100962299
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
(2S,3S,6R)-2-decyl-6-ethenyl-3-phenylmethoxyoxane
CID 101334126
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
(3S,3aR,5S,6S,6aS)-5-methoxy-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 25179057
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,6R)-6-ethenyl-2-pentyl-3-phenylmethoxyoxane
CID 134843487

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane (CID 102428131) is (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane is CCCCCCCCCCCC[C@@H]1OC2C(OCc3ccccc3)C1O[C@@H]2OC.
What is the InChIKey of (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is FFQXBSANXRUPHD-GCPDBCJPSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-22-23(24(28-21)25(26-2)29-22)27-19-20-16-13-12-14-17-20/h12-14,16-17,21-25H,3-11,15,18-19H2,1-2H3/t21-,22?,23?,24?,25-/m0/s1.
What are the key properties of (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane?
(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 404.59 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 102428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).