disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate

C18H19Cl2Na2O7P — CID 71312074

IUPACdisodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
SMILESCOC1(c2cc(OP(=O)([O-])[O-])ccc2Cl)OOC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1.[Na+].[Na+]
InChIInChI=1S/C18H21Cl2O7P.2Na/c1-24-18(14-6-13(2-3-15(14)19)25-28(21,22)23)17(26-27-18)11-4-10-5-12(17)9-16(20,7-10)8-11;;/h2-3,6,10-12H,4-5,7-9H2,1H3,(H2,21,22,23);;/q;2*+1/p-2/t10?,11-,12+,16?,17?,18?;;
InChIKeyUKWLRLAKGMZXJC-QIECWBMSSA-L
MW495.20 g/mol
LogP-3.13
Rot. Bonds4

About disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate

disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate (PubChem CID 71312074) has the molecular formula C18H19Cl2Na2O7P and a molecular weight of 495.20 g/mol. Its IUPAC name is disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
PubChem CID71312074
Molecular FormulaC18H19Cl2Na2O7P
Molecular Weight495.20 g/mol
Exact Mass494.00
IUPAC Namedisodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
SMILESCOC1(c2cc(OP(=O)([O-])[O-])ccc2Cl)OOC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1.[Na+].[Na+]
InChIInChI=1S/C18H21Cl2O7P.2Na/c1-24-18(14-6-13(2-3-15(14)19)25-28(21,22)23)17(26-27-18)11-4-10-5-12(17)9-16(20,7-10)8-11;;/h2-3,6,10-12H,4-5,7-9H2,1H3,(H2,21,22,23);;/q;2*+1/p-2/t10?,11-,12+,16?,17?,18?;;
InChIKeyUKWLRLAKGMZXJC-QIECWBMSSA-L
XLogP-3.13
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate?
The IUPAC name of disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate (CID 71312074) is disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate.
What is the SMILES notation for disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate?
The canonical SMILES for disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate is COC1(c2cc(OP(=O)([O-])[O-])ccc2Cl)OOC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1.[Na+].[Na+].
What is the InChIKey of disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate?
The InChIKey is UKWLRLAKGMZXJC-QIECWBMSSA-L. The full InChI is InChI=1S/C18H21Cl2O7P.2Na/c1-24-18(14-6-13(2-3-15(14)19)25-28(21,22)23)17(26-27-18)11-4-10-5-12(17)9-16(20,7-10)8-11;;/h2-3,6,10-12H,4-5,7-9H2,1H3,(H2,21,22,23);;/q;2*+1/p-2/t10?,11-,12+,16?,17?,18?;;.
What are the key properties of disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate?
disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate has a molecular weight of 495.20 g/mol, XLogP of -3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate is sourced from PubChem (CID 71312074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).