propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate

C20H30O8 — CID 11958274

IUPACpropan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
SMILESC=CC[C@@H](C(=O)C(=O)OC(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H30O8/c1-8-9-11(12(21)17(22)23-10(2)3)13-14-15(26-19(4,5)25-14)16-18(24-13)28-20(6,7)27-16/h8,10-11,13-16,18H,1,9H2,2-7H3/t11-,13+,14-,15-,16+,18+/m0/s1
InChIKeyKXENCYUADYFPGJ-UBMWINGVSA-N
MW398.45 g/mol
LogP2.10
Rot. Bonds6

About propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate

propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate (PubChem CID 11958274) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
PubChem CID11958274
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namepropan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
SMILESC=CC[C@@H](C(=O)C(=O)OC(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H30O8/c1-8-9-11(12(21)17(22)23-10(2)3)13-14-15(26-19(4,5)25-14)16-18(24-13)28-20(6,7)27-16/h8,10-11,13-16,18H,1,9H2,2-7H3/t11-,13+,14-,15-,16+,18+/m0/s1
InChIKeyKXENCYUADYFPGJ-UBMWINGVSA-N
XLogP2.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate?
The IUPAC name of propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate (CID 11958274) is propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate.
What is the SMILES notation for propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate?
The canonical SMILES for propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate is C=CC[C@@H](C(=O)C(=O)OC(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate?
The InChIKey is KXENCYUADYFPGJ-UBMWINGVSA-N. The full InChI is InChI=1S/C20H30O8/c1-8-9-11(12(21)17(22)23-10(2)3)13-14-15(26-19(4,5)25-14)16-18(24-13)28-20(6,7)27-16/h8,10-11,13-16,18H,1,9H2,2-7H3/t11-,13+,14-,15-,16+,18+/m0/s1.
What are the key properties of propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate?
propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate has a molecular weight of 398.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate is sourced from PubChem (CID 11958274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).