bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate

C32H26O8 — CID 142247110

IUPACbis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCOC(=O)C1CC[C@H]2[C@H](C(=O)OCOC(=O)c3cccc4ccccc34)[C@@H]12)c1cccc2ccccc12
InChIInChI=1S/C32H26O8/c33-29(23-13-5-9-19-7-1-3-11-21(19)23)37-17-39-31(35)26-16-15-25-27(26)28(25)32(36)40-18-38-30(34)24-14-6-10-20-8-2-4-12-22(20)24/h1-14,25-28H,15-18H2/t25-,26?,27-,28+/m1/s1
InChIKeyFRDRRUUCWZEJLO-UBOLQYRXSA-N
MW538.55 g/mol
LogP5.28
Rot. Bonds8

About bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 142247110) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID142247110
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Namebis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCOC(=O)C1CC[C@H]2[C@H](C(=O)OCOC(=O)c3cccc4ccccc34)[C@@H]12)c1cccc2ccccc12
InChIInChI=1S/C32H26O8/c33-29(23-13-5-9-19-7-1-3-11-21(19)23)37-17-39-31(35)26-16-15-25-27(26)28(25)32(36)40-18-38-30(34)24-14-6-10-20-8-2-4-12-22(20)24/h1-14,25-28H,15-18H2/t25-,26?,27-,28+/m1/s1
InChIKeyFRDRRUUCWZEJLO-UBOLQYRXSA-N
XLogP5.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)cyclohexyl]methyl naphthalene-1-carboxylate
CID 154360218
piperidin-4-ylmethyl naphthalene-1-carboxylate;hydrochloride
CID 68534065
cyanomethyl naphthalene-1-carboxylate
CID 2477503
bromo naphthalene-1-carboxylate
CID 68796403
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773

Frequently Asked Questions

What is the IUPAC name of bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 142247110) is bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate is O=C(OCOC(=O)C1CC[C@H]2[C@H](C(=O)OCOC(=O)c3cccc4ccccc34)[C@@H]12)c1cccc2ccccc12.
What is the InChIKey of bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is FRDRRUUCWZEJLO-UBOLQYRXSA-N. The full InChI is InChI=1S/C32H26O8/c33-29(23-13-5-9-19-7-1-3-11-21(19)23)37-17-39-31(35)26-16-15-25-27(26)28(25)32(36)40-18-38-30(34)24-14-6-10-20-8-2-4-12-22(20)24/h1-14,25-28H,15-18H2/t25-,26?,27-,28+/m1/s1.
What are the key properties of bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 538.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(naphthalene-1-carbonyloxymethyl) (1R,5R,6S)-bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 142247110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).