(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one

C11H16O4 — CID 101414101

IUPAC(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)/C=C\[C@@H](O)C[C@H]2O1
InChIInChI=1S/C11H16O4/c1-11(2)14-9-5-7(12)3-4-8(13)6-10(9)15-11/h3-4,7,9-10,12H,5-6H2,1-2H3/b4-3-/t7-,9-,10+/m1/s1
InChIKeyWZMDIIMVRKDMGN-VDOOGIFGSA-N
MW212.24 g/mol
LogP0.79
Rot. Bonds

About (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one

(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one (PubChem CID 101414101) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
PubChem CID101414101
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)/C=C\[C@@H](O)C[C@H]2O1
InChIInChI=1S/C11H16O4/c1-11(2)14-9-5-7(12)3-4-8(13)6-10(9)15-11/h3-4,7,9-10,12H,5-6H2,1-2H3/b4-3-/t7-,9-,10+/m1/s1
InChIKeyWZMDIIMVRKDMGN-VDOOGIFGSA-N
XLogP0.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-hydroxycyclopent-2-en-1-one
CID 6558436
(3aR,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 89321241
(4S,6R)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 10990189
(4S,5R)-4-hydroxy-5-methylcyclohex-2-en-1-one
CID 11693909
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(3aS,7aS)-6-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 66669324
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
CID 102507463
4-[tert-butyl(dimethyl)silyl]cyclopent-2-en-1-one
CID 21296243
(4S,6S)-4-methyl-6-trimethylsilylcyclohept-2-en-1-one
CID 10856412

Frequently Asked Questions

What is the IUPAC name of (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The IUPAC name of (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one (CID 101414101) is (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one.
What is the SMILES notation for (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The canonical SMILES for (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one is CC1(C)O[C@H]2CC(=O)/C=C\[C@@H](O)C[C@H]2O1.
What is the InChIKey of (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The InChIKey is WZMDIIMVRKDMGN-VDOOGIFGSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)14-9-5-7(12)3-4-8(13)6-10(9)15-11/h3-4,7,9-10,12H,5-6H2,1-2H3/b4-3-/t7-,9-,10+/m1/s1.
What are the key properties of (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one has a molecular weight of 212.24 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one is sourced from PubChem (CID 101414101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).