(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol

C25H40O6 — CID 117070838

IUPAC(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
SMILESCOCO[C@@H]1C2CCC(O)([C@@H](O)CCC(C)(C)[C@@H]1OCOCc1ccccc1)C2(C)C
InChIInChI=1S/C25H40O6/c1-23(2)13-12-20(26)25(27)14-11-19(24(25,3)4)21(30-16-28-5)22(23)31-17-29-15-18-9-7-6-8-10-18/h6-10,19-22,26-27H,11-17H2,1-5H3/t19?,20-,21+,22+,25?/m0/s1
InChIKeyHEMXPOVWQSAUSE-LXXURDHQSA-N
MW436.59 g/mol
LogP3.88
Rot. Bonds8

About (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol

(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol (PubChem CID 117070838) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol.

Molecular Properties

Compound Name(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
PubChem CID117070838
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
SMILESCOCO[C@@H]1C2CCC(O)([C@@H](O)CCC(C)(C)[C@@H]1OCOCc1ccccc1)C2(C)C
InChIInChI=1S/C25H40O6/c1-23(2)13-12-20(26)25(27)14-11-19(24(25,3)4)21(30-16-28-5)22(23)31-17-29-15-18-9-7-6-8-10-18/h6-10,19-22,26-27H,11-17H2,1-5H3/t19?,20-,21+,22+,25?/m0/s1
InChIKeyHEMXPOVWQSAUSE-LXXURDHQSA-N
XLogP3.88
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate
CID 10604800
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
CID 99694895
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol
CID 139713358
(2R,3R,4R,5R)-5-methoxy-4-(methoxymethoxy)-2-(phenylmethoxymethyl)oxolan-3-ol
CID 101366897
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol?
The IUPAC name of (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol (CID 117070838) is (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol.
What is the SMILES notation for (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol?
The canonical SMILES for (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol is COCO[C@@H]1C2CCC(O)([C@@H](O)CCC(C)(C)[C@@H]1OCOCc1ccccc1)C2(C)C.
What is the InChIKey of (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol?
The InChIKey is HEMXPOVWQSAUSE-LXXURDHQSA-N. The full InChI is InChI=1S/C25H40O6/c1-23(2)13-12-20(26)25(27)14-11-19(24(25,3)4)21(30-16-28-5)22(23)31-17-29-15-18-9-7-6-8-10-18/h6-10,19-22,26-27H,11-17H2,1-5H3/t19?,20-,21+,22+,25?/m0/s1.
What are the key properties of (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol?
(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol has a molecular weight of 436.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol is sourced from PubChem (CID 117070838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).