(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol

C9H16O3 — CID 148927647

IUPAC(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol
SMILESC[C@H]1CO[C@@]2(C)[C@@H](O)CO[C@@]12C
InChIInChI=1S/C9H16O3/c1-6-4-11-9(3)7(10)5-12-8(6,9)2/h6-7,10H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyPLHNEWRLOMAVPE-JBDRJPRFSA-N
MW172.22 g/mol
LogP0.56
Rot. Bonds

About (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol

(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol (PubChem CID 148927647) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol
PubChem CID148927647
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol
SMILESC[C@H]1CO[C@@]2(C)[C@@H](O)CO[C@@]12C
InChIInChI=1S/C9H16O3/c1-6-4-11-9(3)7(10)5-12-8(6,9)2/h6-7,10H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyPLHNEWRLOMAVPE-JBDRJPRFSA-N
XLogP0.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol
CID 90086532
boric acid;(2R,4S)-2-methyloxolane-2,3,3,4-tetrol
CID 159526105
(1R,7R)-7,8-dimethyl-6,10-dioxa-2-azatricyclo[5.3.0.01,4]decane
CID 145335219
2,3-dimethyl-2-propyloxetane
CID 89191195
(4R)-3-methoxy-2,3,4-trimethyl-2-propan-2-yloxolane
CID 176679204
(3R)-2,2-dimethyloxolan-3-ol
CID 13327311
(2R,4R,5R)-2-methyloxane-2,3,3,4,5-pentol
CID 102312079
methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
CID 118049120
(3S)-2-methyloxolane-2,3-diol
CID 134855830
2,2-dimethyl-1,3-dioxolan-4-ol;methanol
CID 70486322

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol (CID 148927647) is (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol is C[C@H]1CO[C@@]2(C)[C@@H](O)CO[C@@]12C.
What is the InChIKey of (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol?
The InChIKey is PLHNEWRLOMAVPE-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-11-9(3)7(10)5-12-8(6,9)2/h6-7,10H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol?
(3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol has a molecular weight of 172.22 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aS)-3,3a,6a-trimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 148927647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).