(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C15H17NO4 — CID 71604787

IUPAC(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](c3cc4ccccc4[nH]3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H17NO4/c1-15(2)19-13-11(17)12(18-14(13)20-15)10-7-8-5-3-4-6-9(8)16-10/h3-7,11-14,16-17H,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyTVWCEXDYVHVXCO-REWJHTLYSA-N
MW275.30 g/mol
LogP2.08
Rot. Bonds1

About (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 71604787) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID71604787
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](c3cc4ccccc4[nH]3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H17NO4/c1-15(2)19-13-11(17)12(18-14(13)20-15)10-7-8-5-3-4-6-9(8)16-10/h3-7,11-14,16-17H,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyTVWCEXDYVHVXCO-REWJHTLYSA-N
XLogP2.08
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 71604787) is (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](c3cc4ccccc4[nH]3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is TVWCEXDYVHVXCO-REWJHTLYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2)19-13-11(17)12(18-14(13)20-15)10-7-8-5-3-4-6-9(8)16-10/h3-7,11-14,16-17H,1-2H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 275.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 71604787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).