ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate

C16H26O8 — CID 101099258

IUPACethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O8/c1-5-21-15(20)12-9(11-7-22-16(3,4)24-11)6-10(18)13(19)14(12)23-8(2)17/h9-14,18-19H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyFWTCJQMKBXMRSN-GMDXDWKASA-N
MW346.38 g/mol
LogP-0.01
Rot. Bonds4

About ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate

ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 101099258) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate
PubChem CID101099258
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Nameethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O8/c1-5-21-15(20)12-9(11-7-22-16(3,4)24-11)6-10(18)13(19)14(12)23-8(2)17/h9-14,18-19H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyFWTCJQMKBXMRSN-GMDXDWKASA-N
XLogP-0.01
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate (CID 101099258) is ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate is CCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is FWTCJQMKBXMRSN-GMDXDWKASA-N. The full InChI is InChI=1S/C16H26O8/c1-5-21-15(20)12-9(11-7-22-16(3,4)24-11)6-10(18)13(19)14(12)23-8(2)17/h9-14,18-19H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 101099258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).