(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C24H42O13 — CID 102456531

IUPAC(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOCOC[C@H]1O[C@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)C[C@@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C24H42O13/c1-23(2)34-19-16(33-22-21(20(19)35-23)36-24(3,4)37-22)10-29-17-8-14(30-12-26-6)18(31-13-27-7)15(32-17)9-28-11-25-5/h14-22H,8-13H2,1-7H3/t14-,15-,16-,17+,18-,19+,20+,21-,22-/m1/s1
InChIKeyFBNRBEKOJGOPPS-IAQCGGHPSA-N
MW538.59 g/mol
LogP1.11
Rot. Bonds13

About (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 102456531) has the molecular formula C24H42O13 and a molecular weight of 538.59 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID102456531
Molecular FormulaC24H42O13
Molecular Weight538.59 g/mol
Exact Mass538.26
IUPAC Name(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOCOC[C@H]1O[C@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)C[C@@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C24H42O13/c1-23(2)34-19-16(33-22-21(20(19)35-23)36-24(3,4)37-22)10-29-17-8-14(30-12-26-6)18(31-13-27-7)15(32-17)9-28-11-25-5/h14-22H,8-13H2,1-7H3/t14-,15-,16-,17+,18-,19+,20+,21-,22-/m1/s1
InChIKeyFBNRBEKOJGOPPS-IAQCGGHPSA-N
XLogP1.11
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11481710
(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
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(3-methylbutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100509606
1,3-bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
CID 102472736
[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 177481347
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(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,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 102456531) is (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is COCOC[C@H]1O[C@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)C[C@@H](OCOC)[C@H]1OCOC.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is FBNRBEKOJGOPPS-IAQCGGHPSA-N. The full InChI is InChI=1S/C24H42O13/c1-23(2)34-19-16(33-22-21(20(19)35-23)36-24(3,4)37-22)10-29-17-8-14(30-12-26-6)18(31-13-27-7)15(32-17)9-28-11-25-5/h14-22H,8-13H2,1-7H3/t14-,15-,16-,17+,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 538.59 g/mol, XLogP of 1.11, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-[[(2S,4R,5R,6R)-4,5-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 102456531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).