(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C17H28O5 — CID 134938161

IUPAC(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H28O5/c1-9(2)11-7-6-10(3)8-12(11)19-16-14-13(15(18)20-16)21-17(4,5)22-14/h9-14,16H,6-8H2,1-5H3/t10-,11+,12-,13+,14-,16-/m0/s1
InChIKeyXDTOCOMZNBVTOE-GNIPQWQFSA-N
MW312.41 g/mol
LogP2.87
Rot. Bonds3

About (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 134938161) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID134938161
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H28O5/c1-9(2)11-7-6-10(3)8-12(11)19-16-14-13(15(18)20-16)21-17(4,5)22-14/h9-14,16H,6-8H2,1-5H3/t10-,11+,12-,13+,14-,16-/m0/s1
InChIKeyXDTOCOMZNBVTOE-GNIPQWQFSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,6R,8R,11S)-4-(1,3-dioxolan-2-yl)-4,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 21591026
(2S,6S,8R,11S)-2-(1,3-dioxolan-2-yl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 23244058
(3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 134878872
6-Isopropyl-9-methyl-1,4-dioxa-spiro[4.5]decane-2,3-dicarboxylic acid, dimethyl ester
CID 615335
dimethyl (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
CID 9974770
(5-Methyl-2-propan-2-ylcyclohexyl) 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 23525853
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 60123010
(5-Methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 67434133
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 143971669
sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 159822245
dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
CID 10020378

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 134938161) is (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is XDTOCOMZNBVTOE-GNIPQWQFSA-N. The full InChI is InChI=1S/C17H28O5/c1-9(2)11-7-6-10(3)8-12(11)19-16-14-13(15(18)20-16)21-17(4,5)22-14/h9-14,16H,6-8H2,1-5H3/t10-,11+,12-,13+,14-,16-/m0/s1.
What are the key properties of (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 312.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 134938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).