(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione

C18H28ClNO6 — CID 91750127

IUPAC(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione
SMILESCC(Cl)[C@]1(O)C[C@@H](C)[C@@](C)(O)CO/C2=C/CN(C)CC[C@@H](OC1=O)C2=O
InChIInChI=1S/C18H28ClNO6/c1-11-9-18(24,12(2)19)16(22)26-14-6-8-20(4)7-5-13(15(14)21)25-10-17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/b13-5+/t11-,12?,14-,17+,18-/m1/s1
InChIKeyQAISIHLCPYMAEI-SRAYKJDUSA-N
MW389.88 g/mol
LogP0.85
Rot. Bonds1

About (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione

(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione (PubChem CID 91750127) has the molecular formula C18H28ClNO6 and a molecular weight of 389.88 g/mol. Its IUPAC name is (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione.

Molecular Properties

Compound Name(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione
PubChem CID91750127
Molecular FormulaC18H28ClNO6
Molecular Weight389.88 g/mol
Exact Mass389.16
IUPAC Name(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione
SMILESCC(Cl)[C@]1(O)C[C@@H](C)[C@@](C)(O)CO/C2=C/CN(C)CC[C@@H](OC1=O)C2=O
InChIInChI=1S/C18H28ClNO6/c1-11-9-18(24,12(2)19)16(22)26-14-6-8-20(4)7-5-13(15(14)21)25-10-17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/b13-5+/t11-,12?,14-,17+,18-/m1/s1
InChIKeyQAISIHLCPYMAEI-SRAYKJDUSA-N
XLogP0.85
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione?
The IUPAC name of (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione (CID 91750127) is (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione.
What is the SMILES notation for (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione?
The canonical SMILES for (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione is CC(Cl)[C@]1(O)C[C@@H](C)[C@@](C)(O)CO/C2=C/CN(C)CC[C@@H](OC1=O)C2=O.
What is the InChIKey of (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione?
The InChIKey is QAISIHLCPYMAEI-SRAYKJDUSA-N. The full InChI is InChI=1S/C18H28ClNO6/c1-11-9-18(24,12(2)19)16(22)26-14-6-8-20(4)7-5-13(15(14)21)25-10-17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/b13-5+/t11-,12?,14-,17+,18-/m1/s1.
What are the key properties of (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione?
(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione has a molecular weight of 389.88 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione is sourced from PubChem (CID 91750127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).