(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane

C30H32O5 — CID 135011626

IUPAC(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane
SMILESC=C[C@@]12COC[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C30H32O5/c1-2-30-22-31-21-26(35-30)27(32-18-23-12-6-3-7-13-23)28(33-19-24-14-8-4-9-15-24)29(30)34-20-25-16-10-5-11-17-25/h2-17,26-29H,1,18-22H2/t26-,27+,28-,29+,30+/m1/s1
InChIKeyBMNFBNHUUUUUFG-MYOTWTRRSA-N
MW472.58 g/mol
LogP5.10
Rot. Bonds10

About (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane

(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane (PubChem CID 135011626) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane
PubChem CID135011626
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane
SMILESC=C[C@@]12COC[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C30H32O5/c1-2-30-22-31-21-26(35-30)27(32-18-23-12-6-3-7-13-23)28(33-19-24-14-8-4-9-15-24)29(30)34-20-25-16-10-5-11-17-25/h2-17,26-29H,1,18-22H2/t26-,27+,28-,29+,30+/m1/s1
InChIKeyBMNFBNHUUUUUFG-MYOTWTRRSA-N
XLogP5.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
CID 177409537
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
(5S,6S,7R,8R)-5,6,7,8-tetrakis(phenylmethoxy)-4-oxa-1,2-diazaspiro[2.5]oct-1-ene
CID 10886007
(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,20,21,22-pentakis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosane
CID 177408052
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane (CID 135011626) is (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane is C=C[C@@]12COC[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane?
The InChIKey is BMNFBNHUUUUUFG-MYOTWTRRSA-N. The full InChI is InChI=1S/C30H32O5/c1-2-30-22-31-21-26(35-30)27(32-18-23-12-6-3-7-13-23)28(33-19-24-14-8-4-9-15-24)29(30)34-20-25-16-10-5-11-17-25/h2-17,26-29H,1,18-22H2/t26-,27+,28-,29+,30+/m1/s1.
What are the key properties of (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane?
(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane has a molecular weight of 472.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 135011626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).