(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol

C12H20O5 — CID 10354459

IUPAC(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol
SMILESOC[C@@]1(O)C[C@@H](O)[C@@H]2OC3(CCCC3)O[C@@H]2C1
InChIInChI=1S/C12H20O5/c13-7-11(15)5-8(14)10-9(6-11)16-12(17-10)3-1-2-4-12/h8-10,13-15H,1-7H2/t8-,9-,10+,11-/m1/s1
InChIKeyKWOYZIGHVIFPFK-CHWFTXMASA-N
MW244.29 g/mol
LogP-0.08
Rot. Bonds1

About (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol

(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol (PubChem CID 10354459) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol.

Molecular Properties

Compound Name(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol
PubChem CID10354459
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol
SMILESOC[C@@]1(O)C[C@@H](O)[C@@H]2OC3(CCCC3)O[C@@H]2C1
InChIInChI=1S/C12H20O5/c13-7-11(15)5-8(14)10-9(6-11)16-12(17-10)3-1-2-4-12/h8-10,13-15H,1-7H2/t8-,9-,10+,11-/m1/s1
InChIKeyKWOYZIGHVIFPFK-CHWFTXMASA-N
XLogP-0.08
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol with MolForge

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Related Compounds

(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
CID 102213371
CID 131971311
CID 131971311
(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 124857935
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ylmethanol
CID 91184436
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
ethyl 3-[(3aR,5R,7R,7aS)-7-hydroxy-5-(2-trimethylsilylethoxymethoxy)spiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]propanoate
CID 10671589
(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 171395325

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol?
The IUPAC name of (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol (CID 10354459) is (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol.
What is the SMILES notation for (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol?
The canonical SMILES for (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol is OC[C@@]1(O)C[C@@H](O)[C@@H]2OC3(CCCC3)O[C@@H]2C1.
What is the InChIKey of (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol?
The InChIKey is KWOYZIGHVIFPFK-CHWFTXMASA-N. The full InChI is InChI=1S/C12H20O5/c13-7-11(15)5-8(14)10-9(6-11)16-12(17-10)3-1-2-4-12/h8-10,13-15H,1-7H2/t8-,9-,10+,11-/m1/s1.
What are the key properties of (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol?
(3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol has a molecular weight of 244.29 g/mol, XLogP of -0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7aR)-6-(hydroxymethyl)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclopentane]-4,6-diol is sourced from PubChem (CID 10354459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).