[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid

C38H32O7 — CID 144905730

IUPAC[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OCC[C@H]1OC(=O)c1ccc2c(c1)CCC=C2)c1ccc2ccccc2c1
InChIInChI=1S/C27H24O5.C11H8O2/c28-26(22-11-9-18-5-1-3-7-20(18)15-22)31-17-25-24(13-14-30-25)32-27(29)23-12-10-19-6-2-4-8-21(19)16-23;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-7,9-12,15-16,24-25H,4,8,13-14,17H2;1-7H,(H,12,13)/t24-,25+;/m1./s1
InChIKeyVWIJZCBSGLJHBR-KGQXAQPSSA-N
MW600.67 g/mol
LogP7.51
Rot. Bonds6

About [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid

[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid (PubChem CID 144905730) has the molecular formula C38H32O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid
PubChem CID144905730
Molecular FormulaC38H32O7
Molecular Weight600.67 g/mol
Exact Mass600.21
IUPAC Name[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OCC[C@H]1OC(=O)c1ccc2c(c1)CCC=C2)c1ccc2ccccc2c1
InChIInChI=1S/C27H24O5.C11H8O2/c28-26(22-11-9-18-5-1-3-7-20(18)15-22)31-17-25-24(13-14-30-25)32-27(29)23-12-10-19-6-2-4-8-21(19)16-23;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-7,9-12,15-16,24-25H,4,8,13-14,17H2;1-7H,(H,12,13)/t24-,25+;/m1./s1
InChIKeyVWIJZCBSGLJHBR-KGQXAQPSSA-N
XLogP7.51
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid?
The IUPAC name of [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid (CID 144905730) is [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid.
What is the SMILES notation for [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid?
The canonical SMILES for [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1.O=C(OC[C@@H]1OCC[C@H]1OC(=O)c1ccc2c(c1)CCC=C2)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid?
The InChIKey is VWIJZCBSGLJHBR-KGQXAQPSSA-N. The full InChI is InChI=1S/C27H24O5.C11H8O2/c28-26(22-11-9-18-5-1-3-7-20(18)15-22)31-17-25-24(13-14-30-25)32-27(29)23-12-10-19-6-2-4-8-21(19)16-23;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-3,5-7,9-12,15-16,24-25H,4,8,13-14,17H2;1-7H,(H,12,13)/t24-,25+;/m1./s1.
What are the key properties of [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid?
[(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid has a molecular weight of 600.67 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(7,8-dihydronaphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;naphthalene-2-carboxylic acid is sourced from PubChem (CID 144905730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).