(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid

C11H18O6 — CID 139039495

IUPAC(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid
SMILESCOC(=O)[C@]1(O)CC[C@@H](C(=O)O)C[C@H](C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-6-5-7(9(13)14)3-4-11(16,8(6)12)10(15)17-2/h6-8,12,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,11-/m0/s1
InChIKeyJISVFQIODREEIE-RFOGZPIASA-N
MW246.26 g/mol
LogP-0.23
Rot. Bonds2

About (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid

(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid (PubChem CID 139039495) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid
PubChem CID139039495
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid
SMILESCOC(=O)[C@]1(O)CC[C@@H](C(=O)O)C[C@H](C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-6-5-7(9(13)14)3-4-11(16,8(6)12)10(15)17-2/h6-8,12,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,11-/m0/s1
InChIKeyJISVFQIODREEIE-RFOGZPIASA-N
XLogP-0.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
CID 15691044
(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
CID 127043555
Xylarioic acid B
CID 46832764
Xylariolide A
CID 46832765
Xylariolide B
CID 46832766
Xylariolide C
CID 46832767
Lucentide B
CID 139583234
6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485
Butanedioic acid, 2,3-dihydroxy-2-(3-methylbutyl)-, dimethyl ester
CID 560779
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11133574
methyl (2R)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]acetate
CID 11736414
methyl (2S)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]acetate
CID 12069158

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid (CID 139039495) is (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid is COC(=O)[C@]1(O)CC[C@@H](C(=O)O)C[C@H](C)[C@H]1O.
What is the InChIKey of (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid?
The InChIKey is JISVFQIODREEIE-RFOGZPIASA-N. The full InChI is InChI=1S/C11H18O6/c1-6-5-7(9(13)14)3-4-11(16,8(6)12)10(15)17-2/h6-8,12,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,11-/m0/s1.
What are the key properties of (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid?
(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 139039495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).