(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

C9H14O5 — CID 102026058

IUPAC(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2COC(=O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6-,9+/m0/s1
InChIKeyLSSZLMQXDDXJDX-ATVXKPNKSA-N
MW202.21 g/mol
LogP-0.19
Rot. Bonds

About (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 102026058) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID102026058
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2COC(=O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6-,9+/m0/s1
InChIKeyLSSZLMQXDDXJDX-ATVXKPNKSA-N
XLogP-0.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Related Compounds

(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 59119757
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
[(1R,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-2-yl]methanol
CID 51406943
[(1R,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-2-yl]methanol
CID 51406942
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (CID 102026058) is (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@H]2COC(=O)[C@](C)(O)[C@H]2O1.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is LSSZLMQXDDXJDX-ATVXKPNKSA-N. The full InChI is InChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6-,9+/m0/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 202.21 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 102026058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).