(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol

C10H18O3 — CID 10559461

IUPAC(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol
SMILESC[C@H]1[C@@H](C)[C@@]2(O)CCO[C@@]2(C)[C@H]1O
InChIInChI=1S/C10H18O3/c1-6-7(2)10(12)4-5-13-9(10,3)8(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeySPMRERMTEODMOL-SVSWQMSJSA-N
MW186.25 g/mol
LogP0.54
Rot. Bonds

About (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol

(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol (PubChem CID 10559461) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol.

Molecular Properties

Compound Name(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol
PubChem CID10559461
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol
SMILESC[C@H]1[C@@H](C)[C@@]2(O)CCO[C@@]2(C)[C@H]1O
InChIInChI=1S/C10H18O3/c1-6-7(2)10(12)4-5-13-9(10,3)8(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeySPMRERMTEODMOL-SVSWQMSJSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol?
The IUPAC name of (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol (CID 10559461) is (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol.
What is the SMILES notation for (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol?
The canonical SMILES for (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol is C[C@H]1[C@@H](C)[C@@]2(O)CCO[C@@]2(C)[C@H]1O.
What is the InChIKey of (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol?
The InChIKey is SPMRERMTEODMOL-SVSWQMSJSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-7(2)10(12)4-5-13-9(10,3)8(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,9-,10-/m0/s1.
What are the key properties of (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol?
(3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol has a molecular weight of 186.25 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6S,6aS)-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a,6-diol is sourced from PubChem (CID 10559461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).