(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane

C23H29NO8 — CID 15390178

IUPAC(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29NO8/c1-6-9-31-22-16(24(25)26)10-14(11-19(22)27-2)17-7-8-18(32-17)15-12-20(28-3)23(30-5)21(13-15)29-4/h10-13,17-18H,6-9H2,1-5H3/t17-,18-/m0/s1
InChIKeyOCBCBSRSLBANPB-ROUUACIJSA-N
MW447.48 g/mol
LogP5.01
Rot. Bonds10

About (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane

(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane (PubChem CID 15390178) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane.

Molecular Properties

Compound Name(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
PubChem CID15390178
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29NO8/c1-6-9-31-22-16(24(25)26)10-14(11-19(22)27-2)17-7-8-18(32-17)15-12-20(28-3)23(30-5)21(13-15)29-4/h10-13,17-18H,6-9H2,1-5H3/t17-,18-/m0/s1
InChIKeyOCBCBSRSLBANPB-ROUUACIJSA-N
XLogP5.01
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-nitro-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenol
CID 23056679
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
(2R,5R)-2,5-bis(3-hexoxy-4,5-dimethoxyphenyl)oxolane
CID 10768909
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 18642276
1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
CID 139747584
N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]acetamide
CID 54004891
N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide
CID 19921609
3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
CID 18467384
2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
CID 18928874

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The IUPAC name of (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane (CID 15390178) is (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane.
What is the SMILES notation for (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The canonical SMILES for (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane is CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1[N+](=O)[O-].
What is the InChIKey of (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The InChIKey is OCBCBSRSLBANPB-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29NO8/c1-6-9-31-22-16(24(25)26)10-14(11-19(22)27-2)17-7-8-18(32-17)15-12-20(28-3)23(30-5)21(13-15)29-4/h10-13,17-18H,6-9H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane has a molecular weight of 447.48 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane is sourced from PubChem (CID 15390178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).