(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C28H36N2O8 — CID 89442935

IUPAC(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C(c1cccc([N+](=O)[O-])c1)C(CCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H36N2O8/c1-18(28-27(33)26(32)25(17-31)38-28)9-5-3-4-6-14-24(21-11-8-13-23(16-21)30(36)37)19(2)20-10-7-12-22(15-20)29(34)35/h7-8,10-13,15-16,18,24-28,31-33H,2-6,9,14,17H2,1H3/t18?,24?,25-,26-,27+,28+/m1/s1
InChIKeyKGDAXXSIJGMTNE-UFSJCWOESA-N
MW528.60 g/mol
LogP4.76
Rot. Bonds14

About (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 89442935) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID89442935
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C(c1cccc([N+](=O)[O-])c1)C(CCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H36N2O8/c1-18(28-27(33)26(32)25(17-31)38-28)9-5-3-4-6-14-24(21-11-8-13-23(16-21)30(36)37)19(2)20-10-7-12-22(15-20)29(34)35/h7-8,10-13,15-16,18,24-28,31-33H,2-6,9,14,17H2,1H3/t18?,24?,25-,26-,27+,28+/m1/s1
InChIKeyKGDAXXSIJGMTNE-UFSJCWOESA-N
XLogP4.76
TPSA156.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 89442935) is (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C=C(c1cccc([N+](=O)[O-])c1)C(CCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KGDAXXSIJGMTNE-UFSJCWOESA-N. The full InChI is InChI=1S/C28H36N2O8/c1-18(28-27(33)26(32)25(17-31)38-28)9-5-3-4-6-14-24(21-11-8-13-23(16-21)30(36)37)19(2)20-10-7-12-22(15-20)29(34)35/h7-8,10-13,15-16,18,24-28,31-33H,2-6,9,14,17H2,1H3/t18?,24?,25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 528.60 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 89442935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).