(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one

C13H20O6 — CID 134863978

IUPAC(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(=O)C(CO)CCCO[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O6/c1-13(2)18-11-10-9(17-12(11)19-13)8(15)7(6-14)4-3-5-16-10/h7,9-12,14H,3-6H2,1-2H3/t7?,9-,10+,11-,12-/m1/s1
InChIKeyLCORGNOGIOTAIG-DDRLPIAMSA-N
MW272.30 g/mol
LogP0.22
Rot. Bonds1

About (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one

(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one (PubChem CID 134863978) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one
PubChem CID134863978
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(=O)C(CO)CCCO[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O6/c1-13(2)18-11-10-9(17-12(11)19-13)8(15)7(6-14)4-3-5-16-10/h7,9-12,14H,3-6H2,1-2H3/t7?,9-,10+,11-,12-/m1/s1
InChIKeyLCORGNOGIOTAIG-DDRLPIAMSA-N
XLogP0.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one with MolForge

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Launch Full Analysis

Related Compounds

Disseminin A
CID 127052431
2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444262
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
(1S,3R,4S,7S,8S,10R)-7,10-dihydroxy-8-(hydroxymethyl)-3-methyl-4-propan-2-yl-2,5,9-trioxatricyclo[5.2.1.04,10]decan-6-one
CID 101581321
5-(5,5-Dimethyloxolan-3-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 138977296
1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one
CID 11001542
Fwxqknndxzqaft-rhyqmdgzsa-
CID 21573079
1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 14184216
2-hydroxy-3-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444259
2-hydroxy-3-methyl-1-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444260
2-hydroxy-3-methyl-1-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444261
2-hydroxy-3-methyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444263

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one?
The IUPAC name of (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one (CID 134863978) is (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one.
What is the SMILES notation for (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one?
The canonical SMILES for (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one is CC1(C)O[C@H]2O[C@@H]3C(=O)C(CO)CCCO[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one?
The InChIKey is LCORGNOGIOTAIG-DDRLPIAMSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)18-11-10-9(17-12(11)19-13)8(15)7(6-14)4-3-5-16-10/h7,9-12,14H,3-6H2,1-2H3/t7?,9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one?
(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one has a molecular weight of 272.30 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one is sourced from PubChem (CID 134863978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).