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

C20H30O10 — CID 11212576

IUPACethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O10/c1-7-25-19(24)16-13(15-9-26-20(5,6)30-15)8-14(27-10(2)21)17(28-11(3)22)18(16)29-12(4)23/h13-18H,7-9H2,1-6H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyNPCJPKUSPBJKLQ-PCCRXHMLSA-N
MW430.45 g/mol
LogP1.13
Rot. Bonds6

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

ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate (PubChem CID 11212576) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
PubChem CID11212576
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Nameethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O10/c1-7-25-19(24)16-13(15-9-26-20(5,6)30-15)8-14(27-10(2)21)17(28-11(3)22)18(16)29-12(4)23/h13-18H,7-9H2,1-6H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyNPCJPKUSPBJKLQ-PCCRXHMLSA-N
XLogP1.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate (CID 11212576) is ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1[C@H]([C@H]2COC(C)(C)O2)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The InChIKey is NPCJPKUSPBJKLQ-PCCRXHMLSA-N. The full InChI is InChI=1S/C20H30O10/c1-7-25-19(24)16-13(15-9-26-20(5,6)30-15)8-14(27-10(2)21)17(28-11(3)22)18(16)29-12(4)23/h13-18H,7-9H2,1-6H3/t13-,14-,15+,16-,17-,18-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11212576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).