methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate

C12H20O4 — CID 10889663

IUPACmethyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2OC(C)(C)OC[C@H]2[C@@H]1C
InChIInChI=1S/C12H20O4/c1-7-8(11(13)14-4)5-10-9(7)6-15-12(2,3)16-10/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyYWEQTCCOOVFHDC-KATARQTJSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds1

About methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate

methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate (PubChem CID 10889663) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
PubChem CID10889663
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2OC(C)(C)OC[C@H]2[C@@H]1C
InChIInChI=1S/C12H20O4/c1-7-8(11(13)14-4)5-10-9(7)6-15-12(2,3)16-10/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyYWEQTCCOOVFHDC-KATARQTJSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Caiophoraenin
CID 3009696
(4R,4aR,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 45096715
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 67871180
10-[1(RS)-fluoro-pentyl]-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecane-4-one
CID 85074033
Furo[3',2'-3,4]cyclopenta[1,2-d][1,3]-dioxin-6-one, perhydro-2-methyl-
CID 543124
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
(3R,4aS,7aR)-6-methoxy-3,6-dimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 134989273
(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 134989581
(4s,4As,6r,7r,7as)-6-hydroxy-7-(hydroxymethyl)-4-methylhexahydrocyclopenta[c]pyran-3(1h)-one
CID 137332161
Cyclopentanecarboxylic acid, 3-acetoxy-2-acetoxymethyl-4,4-dimethyl-, methyl ester
CID 598336
dimethyl (2R,3S)-8,8-dimethyl-6,10-dioxaspiro[4.5]decane-2,3-dicarboxylate
CID 14489533

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate (CID 10889663) is methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate is COC(=O)[C@H]1C[C@@H]2OC(C)(C)OC[C@H]2[C@@H]1C.
What is the InChIKey of methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate?
The InChIKey is YWEQTCCOOVFHDC-KATARQTJSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-8(11(13)14-4)5-10-9(7)6-15-12(2,3)16-10/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate?
methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 10889663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).