(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde

C16H20O3S — CID 10402094

IUPAC(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde
SMILESO=C[C@H]1CCC[C@@H]2OC(Sc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C16H20O3S/c17-11-12-5-4-8-14-15(18-12)9-10-16(19-14)20-13-6-2-1-3-7-13/h1-3,6-7,11-12,14-16H,4-5,8-10H2/t12-,14+,15-,16?/m1/s1
InChIKeyAYBDUOMXHKWKDN-PKPLTAIXSA-N
MW292.40 g/mol
LogP3.42
Rot. Bonds3

About (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde

(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde (PubChem CID 10402094) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde.

Molecular Properties

Compound Name(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde
PubChem CID10402094
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde
SMILESO=C[C@H]1CCC[C@@H]2OC(Sc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C16H20O3S/c17-11-12-5-4-8-14-15(18-12)9-10-16(19-14)20-13-6-2-1-3-7-13/h1-3,6-7,11-12,14-16H,4-5,8-10H2/t12-,14+,15-,16?/m1/s1
InChIKeyAYBDUOMXHKWKDN-PKPLTAIXSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde?
The IUPAC name of (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde (CID 10402094) is (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde.
What is the SMILES notation for (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde?
The canonical SMILES for (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde is O=C[C@H]1CCC[C@@H]2OC(Sc3ccccc3)CC[C@H]2O1.
What is the InChIKey of (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde?
The InChIKey is AYBDUOMXHKWKDN-PKPLTAIXSA-N. The full InChI is InChI=1S/C16H20O3S/c17-11-12-5-4-8-14-15(18-12)9-10-16(19-14)20-13-6-2-1-3-7-13/h1-3,6-7,11-12,14-16H,4-5,8-10H2/t12-,14+,15-,16?/m1/s1.
What are the key properties of (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde?
(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde has a molecular weight of 292.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde is sourced from PubChem (CID 10402094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).