ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate

C18H26O6 — CID 10806932

IUPACethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate
SMILESCCOC(=O)[C@]12[C@H]([C@@H]3OC(C)(C)O[C@H]3C)[C@@H]3CC[C@@]1(OC)[C@H]2C3=O
InChIInChI=1S/C18H26O6/c1-6-22-15(20)18-11(13-9(2)23-16(3,4)24-13)10-7-8-17(18,21-5)14(18)12(10)19/h9-11,13-14H,6-8H2,1-5H3/t9-,10-,11-,13+,14+,17+,18+/m0/s1
InChIKeyPDPZDUNZNMVOSS-HPQGPNDOSA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds4

About ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate

ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate (PubChem CID 10806932) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate
PubChem CID10806932
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nameethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate
SMILESCCOC(=O)[C@]12[C@H]([C@@H]3OC(C)(C)O[C@H]3C)[C@@H]3CC[C@@]1(OC)[C@H]2C3=O
InChIInChI=1S/C18H26O6/c1-6-22-15(20)18-11(13-9(2)23-16(3,4)24-13)10-7-8-17(18,21-5)14(18)12(10)19/h9-11,13-14H,6-8H2,1-5H3/t9-,10-,11-,13+,14+,17+,18+/m0/s1
InChIKeyPDPZDUNZNMVOSS-HPQGPNDOSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate (CID 10806932) is ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate is CCOC(=O)[C@]12[C@H]([C@@H]3OC(C)(C)O[C@H]3C)[C@@H]3CC[C@@]1(OC)[C@H]2C3=O.
What is the InChIKey of ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate?
The InChIKey is PDPZDUNZNMVOSS-HPQGPNDOSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-22-15(20)18-11(13-9(2)23-16(3,4)24-13)10-7-8-17(18,21-5)14(18)12(10)19/h9-11,13-14H,6-8H2,1-5H3/t9-,10-,11-,13+,14+,17+,18+/m0/s1.
What are the key properties of ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate?
ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,7S,8R)-2-methoxy-6-oxo-8-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]tricyclo[3.2.1.02,7]octane-1-carboxylate is sourced from PubChem (CID 10806932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).