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

C22H38O7 — CID 91697753

IUPAC[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1OC2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3/t15-,17+,18+,19-,20?/m1/s1
InChIKeyJSESBHVHDDCUPQ-GTRPTQKOSA-N
MW414.54 g/mol
LogP4.07
Rot. Bonds10

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

[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate (PubChem CID 91697753) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate.

Molecular Properties

Compound Name[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
PubChem CID91697753
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1OC2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3/t15-,17+,18+,19-,20?/m1/s1
InChIKeyJSESBHVHDDCUPQ-GTRPTQKOSA-N
XLogP4.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate with MolForge

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Related Compounds

[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 100911354
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
CID 99733251
[(1R,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 124766286
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
CID 52937390
CID 52937390
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate?
The IUPAC name of [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate (CID 91697753) is [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate.
What is the SMILES notation for [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate?
The canonical SMILES for [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1OC2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate?
The InChIKey is JSESBHVHDDCUPQ-GTRPTQKOSA-N. The full InChI is InChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3/t15-,17+,18+,19-,20?/m1/s1.
What are the key properties of [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate?
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate has a molecular weight of 414.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate is sourced from PubChem (CID 91697753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).