CID 10815316

C28H38O8 — CID 10815316

IUPAC—
SMILESC=CCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@]3(CCCCO3)[C@@]3(CCCCO3)O[C@@H]12
InChIInChI=1S/C28H38O8/c1-2-3-9-16-29-26-24-23(22-21(33-26)19-30-25(34-22)20-12-5-4-6-13-20)35-27(14-7-10-17-31-27)28(36-24)15-8-11-18-32-28/h2,4-6,12-13,21-26H,1,3,7-11,14-19H2/t21-,22-,23+,24-,25?,26-,27-,28-/m1/s1
InChIKeyZSHNRNDBWFABCD-HWCWZXDUSA-N
MW502.60 g/mol
LogP4.39
Rot. Bonds6

About CID 10815316

CID 10815316 (PubChem CID 10815316) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol.

Molecular Properties

Compound NameCID 10815316
PubChem CID10815316
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name—
SMILESC=CCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@]3(CCCCO3)[C@@]3(CCCCO3)O[C@@H]12
InChIInChI=1S/C28H38O8/c1-2-3-9-16-29-26-24-23(22-21(33-26)19-30-25(34-22)20-12-5-4-6-13-20)35-27(14-7-10-17-31-27)28(36-24)15-8-11-18-32-28/h2,4-6,12-13,21-26H,1,3,7-11,14-19H2/t21-,22-,23+,24-,25?,26-,27-,28-/m1/s1
InChIKeyZSHNRNDBWFABCD-HWCWZXDUSA-N
XLogP4.39
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581
(2R,4aR,6R,7R,8S,8aR)-6-pent-4-enoxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10255996
CID 10769805
CID 10769805
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;dibutyltin
CID 10745580
methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640146
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
methyl 6-[[8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 22298266
methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640145
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532

Frequently Asked Questions

What is the IUPAC name of CID 10815316?
The IUPAC name of CID 10815316 (CID 10815316) is not available.
What is the SMILES notation for CID 10815316?
The canonical SMILES for CID 10815316 is C=CCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@]3(CCCCO3)[C@@]3(CCCCO3)O[C@@H]12.
What is the InChIKey of CID 10815316?
The InChIKey is ZSHNRNDBWFABCD-HWCWZXDUSA-N. The full InChI is InChI=1S/C28H38O8/c1-2-3-9-16-29-26-24-23(22-21(33-26)19-30-25(34-22)20-12-5-4-6-13-20)35-27(14-7-10-17-31-27)28(36-24)15-8-11-18-32-28/h2,4-6,12-13,21-26H,1,3,7-11,14-19H2/t21-,22-,23+,24-,25?,26-,27-,28-/m1/s1.
What are the key properties of CID 10815316?
CID 10815316 has a molecular weight of 502.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10815316 is sourced from PubChem (CID 10815316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).