(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane

C25H45NO4 — CID 54243285

IUPAC(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCCC)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H45NO4/c1-5-7-8-12-18-28-19-21-20(22-14-15-23(21)30-22)13-10-9-11-16-25(3,4)24(26-27)29-17-6-2/h9-10,20-24H,5-8,11-19H2,1-4H3/t20-,21+,22-,23+,24?/m0/s1
InChIKeyQRMSUGIBXAGUHX-WBMBYIAYSA-N
MW423.64 g/mol
LogP6.65
Rot. Bonds17

About (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane

(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane (PubChem CID 54243285) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
PubChem CID54243285
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Name(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCCC)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H45NO4/c1-5-7-8-12-18-28-19-21-20(22-14-15-23(21)30-22)13-10-9-11-16-25(3,4)24(26-27)29-17-6-2/h9-10,20-24H,5-8,11-19H2,1-4H3/t20-,21+,22-,23+,24?/m0/s1
InChIKeyQRMSUGIBXAGUHX-WBMBYIAYSA-N
XLogP6.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 57166012
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
CID 54523522
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
CID 88661234
(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
CID 70432031
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane (CID 54243285) is (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane is CCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCCC)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is QRMSUGIBXAGUHX-WBMBYIAYSA-N. The full InChI is InChI=1S/C25H45NO4/c1-5-7-8-12-18-28-19-21-20(22-14-15-23(21)30-22)13-10-9-11-16-25(3,4)24(26-27)29-17-6-2/h9-10,20-24H,5-8,11-19H2,1-4H3/t20-,21+,22-,23+,24?/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 423.64 g/mol, XLogP of 6.65, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 54243285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).