(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid

C11H10O3 — CID 124670632

IUPAC(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid
SMILESO=C(O)[C@@]12CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C11H10O3/c12-10(13)11-6-5-7-3-1-2-4-8(7)9(11)14-11/h1-4,9H,5-6H2,(H,12,13)/t9-,11+/m0/s1
InChIKeyGRJUFDNUVUTCGG-GXSJLCMTSA-N
MW190.20 g/mol
LogP1.53
Rot. Bonds1

About (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid

(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid (PubChem CID 124670632) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid
PubChem CID124670632
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid
SMILESO=C(O)[C@@]12CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C11H10O3/c12-10(13)11-6-5-7-3-1-2-4-8(7)9(11)14-11/h1-4,9H,5-6H2,(H,12,13)/t9-,11+/m0/s1
InChIKeyGRJUFDNUVUTCGG-GXSJLCMTSA-N
XLogP1.53
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
CID 125117119
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CID 79425894
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 150568467
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
CID 163469121
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
CID 166288104
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155808
1-(cyclopentylamino)-2,3-dihydroindene-1-carboxylic acid
CID 61001988

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid?
The IUPAC name of (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid (CID 124670632) is (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid?
The canonical SMILES for (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid is O=C(O)[C@@]12CCc3ccccc3[C@@H]1O2.
What is the InChIKey of (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid?
The InChIKey is GRJUFDNUVUTCGG-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H10O3/c12-10(13)11-6-5-7-3-1-2-4-8(7)9(11)14-11/h1-4,9H,5-6H2,(H,12,13)/t9-,11+/m0/s1.
What are the key properties of (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid?
(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid has a molecular weight of 190.20 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid is sourced from PubChem (CID 124670632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).