ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate

C10H16O4 — CID 98525001

IUPACethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1[C@H]2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C10H16O4/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9?/m0/s1
InChIKeyZYBRCCYRGXGOCT-WAJPZODZSA-N
MW200.23 g/mol
LogP-0.07
Rot. Bonds2

About ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 98525001) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
PubChem CID98525001
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1[C@H]2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C10H16O4/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9?/m0/s1
InChIKeyZYBRCCYRGXGOCT-WAJPZODZSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
CID 535255
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate (CID 98525001) is ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1[C@H]2C[C@@H](O)[C@@H](O)C[C@H]12.
What is the InChIKey of ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is ZYBRCCYRGXGOCT-WAJPZODZSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9?/m0/s1.
What are the key properties of ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 200.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 98525001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).