[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium

C18H29O6+ — CID 134949415

IUPAC[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@](C)(O[OH2+])C=C21
InChIInChI=1S/C18H28O6/c1-5-22-17(20)23-16(19)12(3)14-7-6-11(2)13-8-9-18(4,24-21)10-15(13)14/h10-14,21H,5-9H2,1-4H3/p+1/t11-,12-,13+,14+,18-/m1/s1
InChIKeyJCFRMZWFVQXHFG-NWBBNIOWSA-O
MW341.42 g/mol
LogP3.12
Rot. Bonds4

About [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium

[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium (PubChem CID 134949415) has the molecular formula C18H29O6+ and a molecular weight of 341.42 g/mol. Its IUPAC name is [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium.

Molecular Properties

Compound Name[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium
PubChem CID134949415
Molecular FormulaC18H29O6+
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@](C)(O[OH2+])C=C21
InChIInChI=1S/C18H28O6/c1-5-22-17(20)23-16(19)12(3)14-7-6-11(2)13-8-9-18(4,24-21)10-15(13)14/h10-14,21H,5-9H2,1-4H3/p+1/t11-,12-,13+,14+,18-/m1/s1
InChIKeyJCFRMZWFVQXHFG-NWBBNIOWSA-O
XLogP3.12
TPSA84.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium?
The IUPAC name of [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium (CID 134949415) is [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium.
What is the SMILES notation for [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium?
The canonical SMILES for [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium is CCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@](C)(O[OH2+])C=C21.
What is the InChIKey of [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium?
The InChIKey is JCFRMZWFVQXHFG-NWBBNIOWSA-O. The full InChI is InChI=1S/C18H28O6/c1-5-22-17(20)23-16(19)12(3)14-7-6-11(2)13-8-9-18(4,24-21)10-15(13)14/h10-14,21H,5-9H2,1-4H3/p+1/t11-,12-,13+,14+,18-/m1/s1.
What are the key properties of [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium?
[(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium has a molecular weight of 341.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8S)-8-[(2R)-1-ethoxycarbonyloxy-1-oxopropan-2-yl]-2,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]oxyoxidanium is sourced from PubChem (CID 134949415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).