(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione

C17H25N2O6P — CID 102344880

IUPAC(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione
SMILESCOc1ccc(OP23(N[C@@H](C(C)C)C(=O)O2)N[C@@H](C(C)C)C(=O)O3)cc1
InChIInChI=1S/C17H25N2O6P/c1-10(2)14-16(20)24-26(18-14,19-15(11(3)4)17(21)25-26)23-13-8-6-12(22-5)7-9-13/h6-11,14-15,18-19H,1-5H3/t14-,15-/m0/s1
InChIKeyQXSWPICTDHOPDT-GJZGRUSLSA-N
MW384.37 g/mol
LogP2.54
Rot. Bonds5

About (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione

(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione (PubChem CID 102344880) has the molecular formula C17H25N2O6P and a molecular weight of 384.37 g/mol. Its IUPAC name is (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione.

Molecular Properties

Compound Name(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione
PubChem CID102344880
Molecular FormulaC17H25N2O6P
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione
SMILESCOc1ccc(OP23(N[C@@H](C(C)C)C(=O)O2)N[C@@H](C(C)C)C(=O)O3)cc1
InChIInChI=1S/C17H25N2O6P/c1-10(2)14-16(20)24-26(18-14,19-15(11(3)4)17(21)25-26)23-13-8-6-12(22-5)7-9-13/h6-11,14-15,18-19H,1-5H3/t14-,15-/m0/s1
InChIKeyQXSWPICTDHOPDT-GJZGRUSLSA-N
XLogP2.54
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione?
The IUPAC name of (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione (CID 102344880) is (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione.
What is the SMILES notation for (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione?
The canonical SMILES for (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione is COc1ccc(OP23(N[C@@H](C(C)C)C(=O)O2)N[C@@H](C(C)C)C(=O)O3)cc1.
What is the InChIKey of (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione?
The InChIKey is QXSWPICTDHOPDT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25N2O6P/c1-10(2)14-16(20)24-26(18-14,19-15(11(3)4)17(21)25-26)23-13-8-6-12(22-5)7-9-13/h6-11,14-15,18-19H,1-5H3/t14-,15-/m0/s1.
What are the key properties of (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione?
(3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione has a molecular weight of 384.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-5-(4-methoxyphenoxy)-3,8-di(propan-2-yl)-1,6-dioxa-4,9-diaza-5λ5-phosphaspiro[4.4]nonane-2,7-dione is sourced from PubChem (CID 102344880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).