(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine

C43H50O7 — CID 101188059

IUPAC(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
SMILESC#CC[C@H]1OCC=C[C@@H]1O[C@@H]1C[C@@H](OCc2ccccc2)[C@]2(C)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=C
InChIInChI=1S/C43H50O7/c1-4-16-35-37(24-15-25-45-35)48-39-27-41(47-30-34-22-13-8-14-23-34)43(3)42(49-36(39)17-5-2)26-38(46-29-33-20-11-7-12-21-33)40(50-43)31-44-28-32-18-9-6-10-19-32/h1,5-15,18-24,35-42H,2,16-17,25-31H2,3H3/t35-,36+,37+,38+,39-,40-,41-,42-,43+/m1/s1
InChIKeyVSXWJGATZQOQPS-KQJZYTNLSA-N
MW678.87 g/mol
LogP7.39
Rot. Bonds15

About (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine

(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine (PubChem CID 101188059) has the molecular formula C43H50O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
PubChem CID101188059
Molecular FormulaC43H50O7
Molecular Weight678.87 g/mol
Exact Mass678.36
IUPAC Name(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
SMILESC#CC[C@H]1OCC=C[C@@H]1O[C@@H]1C[C@@H](OCc2ccccc2)[C@]2(C)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=C
InChIInChI=1S/C43H50O7/c1-4-16-35-37(24-15-25-45-35)48-39-27-41(47-30-34-22-13-8-14-23-34)43(3)42(49-36(39)17-5-2)26-38(46-29-33-20-11-7-12-21-33)40(50-43)31-44-28-32-18-9-6-10-19-32/h1,5-15,18-24,35-42H,2,16-17,25-31H2,3H3/t35-,36+,37+,38+,39-,40-,41-,42-,43+/m1/s1
InChIKeyVSXWJGATZQOQPS-KQJZYTNLSA-N
XLogP7.39
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine with MolForge

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Related Compounds

(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 101188056
(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 10996032
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol
CID 101454206
(2R,3S,5R)-5-ethynyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11484097
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The IUPAC name of (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine (CID 101188059) is (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine.
What is the SMILES notation for (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The canonical SMILES for (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine is C#CC[C@H]1OCC=C[C@@H]1O[C@@H]1C[C@@H](OCc2ccccc2)[C@]2(C)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=C.
What is the InChIKey of (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The InChIKey is VSXWJGATZQOQPS-KQJZYTNLSA-N. The full InChI is InChI=1S/C43H50O7/c1-4-16-35-37(24-15-25-45-35)48-39-27-41(47-30-34-22-13-8-14-23-34)43(3)42(49-36(39)17-5-2)26-38(46-29-33-20-11-7-12-21-33)40(50-43)31-44-28-32-18-9-6-10-19-32/h1,5-15,18-24,35-42H,2,16-17,25-31H2,3H3/t35-,36+,37+,38+,39-,40-,41-,42-,43+/m1/s1.
What are the key properties of (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine has a molecular weight of 678.87 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine is sourced from PubChem (CID 101188059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).