(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine

C21H26O4 — CID 11824069

IUPAC(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@H]2OCC=CC[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C21H26O4/c1-3-13-22-19-17(4-2)25-18-12-8-9-14-23-20(18)21(19)24-15-16-10-6-5-7-11-16/h3-11,17-21H,1-2,12-15H2/t17-,18+,19-,20+,21+/m1/s1
InChIKeyNJAGDPGUZAYRBQ-TXVWBRJLSA-N
MW342.44 g/mol
LogP3.44
Rot. Bonds7

About (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine

(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine (PubChem CID 11824069) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
PubChem CID11824069
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@H]2OCC=CC[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C21H26O4/c1-3-13-22-19-17(4-2)25-18-12-8-9-14-23-20(18)21(19)24-15-16-10-6-5-7-11-16/h3-11,17-21H,1-2,12-15H2/t17-,18+,19-,20+,21+/m1/s1
InChIKeyNJAGDPGUZAYRBQ-TXVWBRJLSA-N
XLogP3.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine with MolForge

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Related Compounds

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CID 100977031
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CID 14216835
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
CID 46187979
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
CID 3257099
CID 3257099
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The IUPAC name of (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine (CID 11824069) is (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine.
What is the SMILES notation for (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The canonical SMILES for (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@H]2OCC=CC[C@@H]2O[C@@H]1C=C.
What is the InChIKey of (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The InChIKey is NJAGDPGUZAYRBQ-TXVWBRJLSA-N. The full InChI is InChI=1S/C21H26O4/c1-3-13-22-19-17(4-2)25-18-12-8-9-14-23-20(18)21(19)24-15-16-10-6-5-7-11-16/h3-11,17-21H,1-2,12-15H2/t17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine has a molecular weight of 342.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine is sourced from PubChem (CID 11824069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).