(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

C28H30O5 — CID 102374432

IUPAC(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@@]12OC[C@@H](O1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C28H30O5/c1-28-27(31-19-23-15-9-4-10-16-23)26(30-18-22-13-7-3-8-14-22)25(24(33-28)20-32-28)29-17-21-11-5-2-6-12-21/h2-16,24-27H,17-20H2,1H3/t24-,25-,26+,27-,28-/m1/s1
InChIKeyRSNHMNJGEGTCQV-RKFAPSRVSA-N
MW446.54 g/mol
LogP4.89
Rot. Bonds9

About (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 102374432) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID102374432
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@@]12OC[C@@H](O1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C28H30O5/c1-28-27(31-19-23-15-9-4-10-16-23)26(30-18-22-13-7-3-8-14-22)25(24(33-28)20-32-28)29-17-21-11-5-2-6-12-21/h2-16,24-27H,17-20H2,1H3/t24-,25-,26+,27-,28-/m1/s1
InChIKeyRSNHMNJGEGTCQV-RKFAPSRVSA-N
XLogP4.89
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
(1S,2R,4S)-2-methoxy-5-methyl-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384086
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane
CID 135011626
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,4R,6aS)-6a-methyl-4-phenylmethoxy-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan
CID 145031681
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 139851965

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (CID 102374432) is (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is C[C@@]12OC[C@@H](O1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is RSNHMNJGEGTCQV-RKFAPSRVSA-N. The full InChI is InChI=1S/C28H30O5/c1-28-27(31-19-23-15-9-4-10-16-23)26(30-18-22-13-7-3-8-14-22)25(24(33-28)20-32-28)29-17-21-11-5-2-6-12-21/h2-16,24-27H,17-20H2,1H3/t24-,25-,26+,27-,28-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 446.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 102374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).