(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C10H16O3 — CID 139255254

IUPAC(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@H]1C[C@@]2(C)C(=O)OC[C@H]2[C@@H]1CO
InChIInChI=1S/C10H16O3/c1-6-3-10(2)8(7(6)4-11)5-13-9(10)12/h6-8,11H,3-5H2,1-2H3/t6-,7+,8-,10+/m0/s1
InChIKeyITSDTOOGWBVALB-PYHGXSLLSA-N
MW184.23 g/mol
LogP0.81
Rot. Bonds1

About (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 139255254) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID139255254
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@H]1C[C@@]2(C)C(=O)OC[C@H]2[C@@H]1CO
InChIInChI=1S/C10H16O3/c1-6-3-10(2)8(7(6)4-11)5-13-9(10)12/h6-8,11H,3-5H2,1-2H3/t6-,7+,8-,10+/m0/s1
InChIKeyITSDTOOGWBVALB-PYHGXSLLSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one with MolForge

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Related Compounds

(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 3035286
Ethyl 2-(3,3,6-trimethyl-1-oxo-3a,4,5,6a-tetrahydrocyclopenta[c]furan-6-yl)acetate
CID 284595
methyl 7-(3a-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-4-yl)-7-hydroxyheptanoate
CID 289608
6a-methyl-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 14136517
2-(3,3-Dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-yl)acetic acid
CID 129994916
ethyl (1R,3S,4S)-4-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10512234
3-Ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 13180714
3-(Hydroxymethyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 18185142
hexahydro-1H-cyclopenta[c]furan-5-carboxylic acid
CID 19039832
3-[2-(Hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one
CID 21304406
4,6-Diethyl-3a,6a-dimethyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one
CID 21351510

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 139255254) is (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is C[C@H]1C[C@@]2(C)C(=O)OC[C@H]2[C@@H]1CO.
What is the InChIKey of (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is ITSDTOOGWBVALB-PYHGXSLLSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-3-10(2)8(7(6)4-11)5-13-9(10)12/h6-8,11H,3-5H2,1-2H3/t6-,7+,8-,10+/m0/s1.
What are the key properties of (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 184.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aS)-6-(hydroxymethyl)-3a,5-dimethyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 139255254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).