(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

C27H33BrO5 — CID 102380604

IUPAC(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESC=C(Br)C[C@H]1O[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H33BrO5/c1-19(28)14-24-22(29)12-13-23-26(33-24)15-25(31-17-21-10-6-3-7-11-21)27(32-23)18-30-16-20-8-4-2-5-9-20/h2-11,22-27,29H,1,12-18H2/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyTVQQMZOZMBUARE-AKCFYGDASA-N
MW517.46 g/mol
LogP5.15
Rot. Bonds9

About (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (PubChem CID 102380604) has the molecular formula C27H33BrO5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.

Molecular Properties

Compound Name(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
PubChem CID102380604
Molecular FormulaC27H33BrO5
Molecular Weight517.46 g/mol
Exact Mass516.15
IUPAC Name(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESC=C(Br)C[C@H]1O[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H33BrO5/c1-19(28)14-24-22(29)12-13-23-26(33-24)15-25(31-17-21-10-6-3-7-11-21)27(32-23)18-30-16-20-8-4-2-5-9-20/h2-11,22-27,29H,1,12-18H2/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyTVQQMZOZMBUARE-AKCFYGDASA-N
XLogP5.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The IUPAC name of (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (CID 102380604) is (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.
What is the SMILES notation for (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The canonical SMILES for (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is C=C(Br)C[C@H]1O[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)O[C@@H]2CC[C@@H]1O.
What is the InChIKey of (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The InChIKey is TVQQMZOZMBUARE-AKCFYGDASA-N. The full InChI is InChI=1S/C27H33BrO5/c1-19(28)14-24-22(29)12-13-23-26(33-24)15-25(31-17-21-10-6-3-7-11-21)27(32-23)18-30-16-20-8-4-2-5-9-20/h2-11,22-27,29H,1,12-18H2/t22-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol has a molecular weight of 517.46 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is sourced from PubChem (CID 102380604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).