[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate

C18H26O7 — CID 102400344

IUPAC[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C18H26O7/c1-7-9-12(21-13(19)8-2)18-15(24-17(5,6)25-18)14-11(22-18)10-20-16(3,4)23-14/h7-8,11-12,14-15H,1-2,9-10H2,3-6H3/t11-,12+,14+,15-,18-/m0/s1
InChIKeyHTAITXCLRVUPFM-DOUNWEIKSA-N
MW354.40 g/mol
LogP2.06
Rot. Bonds5

About [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate

[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate (PubChem CID 102400344) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate
PubChem CID102400344
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C18H26O7/c1-7-9-12(21-13(19)8-2)18-15(24-17(5,6)25-18)14-11(22-18)10-20-16(3,4)23-14/h7-8,11-12,14-15H,1-2,9-10H2,3-6H3/t11-,12+,14+,15-,18-/m0/s1
InChIKeyHTAITXCLRVUPFM-DOUNWEIKSA-N
XLogP2.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate with MolForge

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Related Compounds

(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 139036159
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboperoxoic acid
CID 101471992
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
CID 101204405
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
6-methoxy-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 552052
1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate
CID 160938947
(6R)-6-ethoxy-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 22212779
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate (CID 102400344) is [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate?
The InChIKey is HTAITXCLRVUPFM-DOUNWEIKSA-N. The full InChI is InChI=1S/C18H26O7/c1-7-9-12(21-13(19)8-2)18-15(24-17(5,6)25-18)14-11(22-18)10-20-16(3,4)23-14/h7-8,11-12,14-15H,1-2,9-10H2,3-6H3/t11-,12+,14+,15-,18-/m0/s1.
What are the key properties of [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate?
[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate is sourced from PubChem (CID 102400344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).