(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H22ClNO6 — CID 58975294

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1O)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H22ClNO6/c1-14-8(5-6-16)12(21)17-15(14,13(22)23-14)11(20)7-3-2-4-9(18)10(7)19/h7-11,18-20H,2-6H2,1H3,(H,17,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1
InChIKeySRBGOJWOQNONCT-GLEWZHBHSA-N
MW347.80 g/mol
LogP-0.70
Rot. Bonds4

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58975294) has the molecular formula C15H22ClNO6 and a molecular weight of 347.80 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58975294
Molecular FormulaC15H22ClNO6
Molecular Weight347.80 g/mol
Exact Mass347.11
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1O)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H22ClNO6/c1-14-8(5-6-16)12(21)17-15(14,13(22)23-14)11(20)7-3-2-4-9(18)10(7)19/h7-11,18-20H,2-6H2,1H3,(H,17,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1
InChIKeySRBGOJWOQNONCT-GLEWZHBHSA-N
XLogP-0.70
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58975294) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1O)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is SRBGOJWOQNONCT-GLEWZHBHSA-N. The full InChI is InChI=1S/C15H22ClNO6/c1-14-8(5-6-16)12(21)17-15(14,13(22)23-14)11(20)7-3-2-4-9(18)10(7)19/h7-11,18-20H,2-6H2,1H3,(H,17,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 347.80 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58975294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).