[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol

C27H36O5 — CID 11178184

IUPAC[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
SMILESCOCO[C@@]12C[C@H](OCc3ccccc3)[C@@H](C1)[C@@](C)(CO)[C@]2(C)COCc1ccccc1
InChIInChI=1S/C27H36O5/c1-25(18-28)23-14-27(32-20-29-3,15-24(23)31-17-22-12-8-5-9-13-22)26(25,2)19-30-16-21-10-6-4-7-11-21/h4-13,23-24,28H,14-20H2,1-3H3/t23-,24+,25-,26+,27-/m1/s1
InChIKeyHVYDDUARKXECGG-JGWHWLOXSA-N
MW440.58 g/mol
LogP4.58
Rot. Bonds11

About [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol

[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol (PubChem CID 11178184) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
PubChem CID11178184
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
SMILESCOCO[C@@]12C[C@H](OCc3ccccc3)[C@@H](C1)[C@@](C)(CO)[C@]2(C)COCc1ccccc1
InChIInChI=1S/C27H36O5/c1-25(18-28)23-14-27(32-20-29-3,15-24(23)31-17-22-12-8-5-9-13-22)26(25,2)19-30-16-21-10-6-4-7-11-21/h4-13,23-24,28H,14-20H2,1-3H3/t23-,24+,25-,26+,27-/m1/s1
InChIKeyHVYDDUARKXECGG-JGWHWLOXSA-N
XLogP4.58
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane
CID 11453733
(1R,6R)-1,3,3-trimethyl-5-phenylmethoxybicyclo[4.1.0]heptane
CID 10966767
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
[(1R,4S)-1-methyl-4-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene
CID 101105537
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
CID 11958276
(1R,2R,4S,5S,6R)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 11048887
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132577301

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The IUPAC name of [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol (CID 11178184) is [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol.
What is the SMILES notation for [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The canonical SMILES for [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol is COCO[C@@]12C[C@H](OCc3ccccc3)[C@@H](C1)[C@@](C)(CO)[C@]2(C)COCc1ccccc1.
What is the InChIKey of [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The InChIKey is HVYDDUARKXECGG-JGWHWLOXSA-N. The full InChI is InChI=1S/C27H36O5/c1-25(18-28)23-14-27(32-20-29-3,15-24(23)31-17-22-12-8-5-9-13-22)26(25,2)19-30-16-21-10-6-4-7-11-21/h4-13,23-24,28H,14-20H2,1-3H3/t23-,24+,25-,26+,27-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol has a molecular weight of 440.58 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol is sourced from PubChem (CID 11178184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).