(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone

C38H36O4 — CID 139114969

IUPAC(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone
SMILESO=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12.O=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12
InChIInChI=1S/2C19H18O2/c2*20-17-10-4-2-8-14(17)18(21)16-12-19(16)11-5-7-13-6-1-3-9-15(13)19/h2*1-4,6,8-10,16,20H,5,7,11-12H2/t2*16-,19-/m11/s1
InChIKeyQIGNIGPKIVUSMV-QSBRABJBSA-N
MW556.70 g/mol
LogP7.74
Rot. Bonds4

About (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone

(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone (PubChem CID 139114969) has the molecular formula C38H36O4 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone.

Molecular Properties

Compound Name(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone
PubChem CID139114969
Molecular FormulaC38H36O4
Molecular Weight556.70 g/mol
Exact Mass556.26
IUPAC Name(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone
SMILESO=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12.O=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12
InChIInChI=1S/2C19H18O2/c2*20-17-10-4-2-8-14(17)18(21)16-12-19(16)11-5-7-13-6-1-3-9-15(13)19/h2*1-4,6,8-10,16,20H,5,7,11-12H2/t2*16-,19-/m11/s1
InChIKeyQIGNIGPKIVUSMV-QSBRABJBSA-N
XLogP7.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97219151
(1'S,4R)-N-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97218615
(3S,4S)-4-methyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952047
2-[methyl(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl)amino]propanoic acid
CID 119359115
(2,3-dimethylpiperazin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone;hydrochloride
CID 120572403
(1'R,4S)-N-methyl-N-pyridin-2-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97061520
(3-hydroxypiperidin-1-yl)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethanone
CID 111477051
2'-(bromomethyl)spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclopropane]
CID 81351640
(1'S,4R)-N-[(1S,2R)-2-carbamoylcyclohexyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 124780671
N-(2-amino-2-ethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide;hydrochloride
CID 119642304
N-piperidin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide;hydrochloride
CID 119427333

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone?
The IUPAC name of (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone (CID 139114969) is (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone.
What is the SMILES notation for (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone?
The canonical SMILES for (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone is O=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12.O=C(c1ccccc1O)[C@H]1C[C@@]12CCCc1ccccc12.
What is the InChIKey of (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone?
The InChIKey is QIGNIGPKIVUSMV-QSBRABJBSA-N. The full InChI is InChI=1S/2C19H18O2/c2*20-17-10-4-2-8-14(17)18(21)16-12-19(16)11-5-7-13-6-1-3-9-15(13)19/h2*1-4,6,8-10,16,20H,5,7,11-12H2/t2*16-,19-/m11/s1.
What are the key properties of (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone?
(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone has a molecular weight of 556.70 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone is sourced from PubChem (CID 139114969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).