ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate

C10H16O3 — CID 14339029

IUPACethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC(O)[C@H]21
InChIInChI=1S/C10H16O3/c1-2-13-10(12)9-6-4-3-5-7(11)8(6)9/h6-9,11H,2-5H2,1H3/t6-,7?,8-,9+/m0/s1
InChIKeyPIPLKISLVIMAIN-BRDYZLGLSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds2

About ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate

ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 14339029) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
PubChem CID14339029
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC(O)[C@H]21
InChIInChI=1S/C10H16O3/c1-2-13-10(12)9-6-4-3-5-7(11)8(6)9/h6-9,11H,2-5H2,1H3/t6-,7?,8-,9+/m0/s1
InChIKeyPIPLKISLVIMAIN-BRDYZLGLSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469534
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-amino-3-hydroxycyclohexane-1-carboxylate
CID 22258605
ethyl (1R)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
CID 91001047
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 9-azatricyclo[4.4.0.02,4]deca-7,9-diene-3-carboxylate
CID 90032894
ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11041394
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate (CID 14339029) is ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCCC(O)[C@H]21.
What is the InChIKey of ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is PIPLKISLVIMAIN-BRDYZLGLSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-13-10(12)9-6-4-3-5-7(11)8(6)9/h6-9,11H,2-5H2,1H3/t6-,7?,8-,9+/m0/s1.
What are the key properties of ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 14339029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).