(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol

C9H16O4 — CID 102460863

IUPAC(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)CC[C@H]2O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyJABCAVZMRFOYMB-LXGUWJNJSA-N
MW188.22 g/mol
LogP0.02
Rot. Bonds

About (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol

(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol (PubChem CID 102460863) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
PubChem CID102460863
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)CC[C@H]2O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyJABCAVZMRFOYMB-LXGUWJNJSA-N
XLogP0.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14060648
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11241810
cyclohexane-1,2,3,4-tetrol;methanol
CID 70613200
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 10878680

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol (CID 102460863) is (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol is CC1(C)O[C@H]2[C@H](O)[C@@H](O)CC[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is JABCAVZMRFOYMB-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol has a molecular weight of 188.22 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 102460863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).