(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol

C9H16O4 — CID 101357742

IUPAC(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol
SMILESCCC[C@@H]1OC[C@@]2(O)CO[C@H](O)[C@@H]12
InChIInChI=1S/C9H16O4/c1-2-3-6-7-8(10)13-5-9(7,11)4-12-6/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeySHPWLJJDOPMOPG-UYXSQOIJSA-N
MW188.22 g/mol
LogP-0.12
Rot. Bonds2

About (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol

(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol (PubChem CID 101357742) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol.

Molecular Properties

Compound Name(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol
PubChem CID101357742
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol
SMILESCCC[C@@H]1OC[C@@]2(O)CO[C@H](O)[C@@H]12
InChIInChI=1S/C9H16O4/c1-2-3-6-7-8(10)13-5-9(7,11)4-12-6/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeySHPWLJJDOPMOPG-UYXSQOIJSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol?
The IUPAC name of (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol (CID 101357742) is (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol.
What is the SMILES notation for (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol?
The canonical SMILES for (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol is CCC[C@@H]1OC[C@@]2(O)CO[C@H](O)[C@@H]12.
What is the InChIKey of (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol?
The InChIKey is SHPWLJJDOPMOPG-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-6-7-8(10)13-5-9(7,11)4-12-6/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol?
(3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol has a molecular weight of 188.22 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,6aR)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol is sourced from PubChem (CID 101357742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).