(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane

C19H32O8 — CID 129136836

IUPAC(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
SMILESC=CCOCCOCCOCCOC[C@]12CO[C@H](C[C@H]3OC(C)(C)O[C@H]31)O2
InChIInChI=1S/C19H32O8/c1-4-5-20-6-7-21-8-9-22-10-11-23-13-19-14-24-16(26-19)12-15-17(19)27-18(2,3)25-15/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,19+/m1/s1
InChIKeyVVYNPHHIJWVRHJ-NTDBWNAOSA-N
MW388.46 g/mol
LogP1.27
Rot. Bonds13

About (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane

(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane (PubChem CID 129136836) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
PubChem CID129136836
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
SMILESC=CCOCCOCCOCCOC[C@]12CO[C@H](C[C@H]3OC(C)(C)O[C@H]31)O2
InChIInChI=1S/C19H32O8/c1-4-5-20-6-7-21-8-9-22-10-11-23-13-19-14-24-16(26-19)12-15-17(19)27-18(2,3)25-15/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,19+/m1/s1
InChIKeyVVYNPHHIJWVRHJ-NTDBWNAOSA-N
XLogP1.27
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane with MolForge

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Related Compounds

2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]acetaldehyde
CID 123985078
2-[2-[2-[2-[[(1S,2R,6R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 129015442
[(3aR,4R,7aR)-2,2-dimethyl-4-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 129015256
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ene
CID 58112303
S-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
CID 118510989
2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118510852
tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 129132525
2-[2-[2-[2-[[(3aR,4R,7aR)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 167221514
tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 118520805
N-[1-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[[(1S,2R,6R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-[6-(pyridin-2-yldisulfanyl)hexanoylamino]hexanamide
CID 129132691
tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 123172996
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane?
The IUPAC name of (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane (CID 129136836) is (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane.
What is the SMILES notation for (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane?
The canonical SMILES for (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane is C=CCOCCOCCOCCOC[C@]12CO[C@H](C[C@H]3OC(C)(C)O[C@H]31)O2.
What is the InChIKey of (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane?
The InChIKey is VVYNPHHIJWVRHJ-NTDBWNAOSA-N. The full InChI is InChI=1S/C19H32O8/c1-4-5-20-6-7-21-8-9-22-10-11-23-13-19-14-24-16(26-19)12-15-17(19)27-18(2,3)25-15/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,19+/m1/s1.
What are the key properties of (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane?
(1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane has a molecular weight of 388.46 g/mol, XLogP of 1.27, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S)-4,4-dimethyl-1-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane is sourced from PubChem (CID 129136836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).