CID 59050383

C18H22Na2O5P — CID 59050383

IUPAC—
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)([O-])O)c1.[Na+].[Na]
InChIInChI=1S/C18H23O5P.2Na/c1-22-18(13-3-2-4-16(10-13)23-24(19,20)21)17-14-6-11-5-12(8-14)9-15(17)7-11;;/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21);;/q;;+1/p-1/b18-17-;;
InChIKeyKMSGLWDIIULKLB-NSGFTINJSA-M
MW395.32 g/mol
LogP-0.04
Rot. Bonds4

About CID 59050383

CID 59050383 (PubChem CID 59050383) has the molecular formula C18H22Na2O5P and a molecular weight of 395.32 g/mol.

Molecular Properties

Compound NameCID 59050383
PubChem CID59050383
Molecular FormulaC18H22Na2O5P
Molecular Weight395.32 g/mol
Exact Mass395.10
IUPAC Name—
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)([O-])O)c1.[Na+].[Na]
InChIInChI=1S/C18H23O5P.2Na/c1-22-18(13-3-2-4-16(10-13)23-24(19,20)21)17-14-6-11-5-12(8-14)9-15(17)7-11;;/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21);;/q;;+1/p-1/b18-17-;;
InChIKeyKMSGLWDIIULKLB-NSGFTINJSA-M
XLogP-0.04
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
CID 154710843
6-[2-adamantylidene(methoxy)methyl]naphthalen-2-ol
CID 14645568
[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate
CID 22952332
2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14836161
3-[2-adamantylidene(methoxy)methyl]-5-methoxyphenol
CID 18320548
2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane
CID 22948017
(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one
CID 158264300
2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane
CID 54131966
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid
CID 130296573
3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol
CID 54202012
2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane
CID 18320535

Frequently Asked Questions

What is the IUPAC name of CID 59050383?
The IUPAC name of CID 59050383 (CID 59050383) is not available.
What is the SMILES notation for CID 59050383?
The canonical SMILES for CID 59050383 is COC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)([O-])O)c1.[Na+].[Na].
What is the InChIKey of CID 59050383?
The InChIKey is KMSGLWDIIULKLB-NSGFTINJSA-M. The full InChI is InChI=1S/C18H23O5P.2Na/c1-22-18(13-3-2-4-16(10-13)23-24(19,20)21)17-14-6-11-5-12(8-14)9-15(17)7-11;;/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21);;/q;;+1/p-1/b18-17-;;.
What are the key properties of CID 59050383?
CID 59050383 has a molecular weight of 395.32 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59050383 is sourced from PubChem (CID 59050383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).