methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate

C8H12O4 — CID 10487392

IUPACmethyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m0/s1
InChIKeyFEFNGZXKDZBHPZ-BQBZGAKWSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate

methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate (PubChem CID 10487392) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate
PubChem CID10487392
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m0/s1
InChIKeyFEFNGZXKDZBHPZ-BQBZGAKWSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Epinobilin
CID 131752037
Nobilin
CID 102597438
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
(3aR,4S,6E,10Z,11aR)-3a,4,5,8,9,11a-Hexahydro-4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylenecyclodeca(b)furan-2(3H)-one
CID 5281498
[(3aR,4S,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137656742
[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11953937
(3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca[b]furan-2(3H)-one
CID 5281424
Longanin
CID 44559076
Pericosine B
CID 10082092
Methyl Shikimate
CID 10773951
Pycnolide
CID 11953938
3-Hydroxycyclohex-1-ene-1-carboxylic acid
CID 55299090

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate (CID 10487392) is methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)C[C@@H](O)C1.
What is the InChIKey of methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate?
The InChIKey is FEFNGZXKDZBHPZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate?
methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3,5-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10487392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).