2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol

C11H18O3 — CID 14060648

IUPAC2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol
SMILESCC1(C)OC2CC3CCC(O)C3C2O1
InChIInChI=1S/C11H18O3/c1-11(2)13-8-5-6-3-4-7(12)9(6)10(8)14-11/h6-10,12H,3-5H2,1-2H3
InChIKeyHDXUOHFSGJGVJV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.30
Rot. Bonds

About 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol

2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol (PubChem CID 14060648) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol
PubChem CID14060648
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol
SMILESCC1(C)OC2CC3CCC(O)C3C2O1
InChIInChI=1S/C11H18O3/c1-11(2)13-8-5-6-3-4-7(12)9(6)10(8)14-11/h6-10,12H,3-5H2,1-2H3
InChIKeyHDXUOHFSGJGVJV-UHFFFAOYSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(1S,2R,6S,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 12513637
(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 58214754
(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
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol
CID 101444272
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol?
The IUPAC name of 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol (CID 14060648) is 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol.
What is the SMILES notation for 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol?
The canonical SMILES for 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol is CC1(C)OC2CC3CCC(O)C3C2O1.
What is the InChIKey of 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol?
The InChIKey is HDXUOHFSGJGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2)13-8-5-6-3-4-7(12)9(6)10(8)14-11/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol?
2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol has a molecular weight of 198.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol is sourced from PubChem (CID 14060648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).