(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C13H24O2 — CID 58918232

IUPAC(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C
InChIInChI=1S/C13H24O2/c1-8(2)4-5-10-9(3)6-12-11(10)7-13(14)15-12/h8-14H,4-7H2,1-3H3/t9-,10+,11-,12+,13?/m1/s1
InChIKeyPMUSTASKXGSDAX-UCEQBCCISA-N
MW212.33 g/mol
LogP2.80
Rot. Bonds3

About (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 58918232) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID58918232
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C
InChIInChI=1S/C13H24O2/c1-8(2)4-5-10-9(3)6-12-11(10)7-13(14)15-12/h8-14H,4-7H2,1-3H3/t9-,10+,11-,12+,13?/m1/s1
InChIKeyPMUSTASKXGSDAX-UCEQBCCISA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 58918232) is (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC(C)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is PMUSTASKXGSDAX-UCEQBCCISA-N. The full InChI is InChI=1S/C13H24O2/c1-8(2)4-5-10-9(3)6-12-11(10)7-13(14)15-12/h8-14H,4-7H2,1-3H3/t9-,10+,11-,12+,13?/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 212.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 58918232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).