(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde

C15H26O3S2 — CID 102331673

IUPAC(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde
SMILESCCSC1(SCC)CC[C@H]2OCCC[C@@H]2OC[C@H]1C=O
InChIInChI=1S/C15H26O3S2/c1-3-19-15(20-4-2)8-7-14-13(6-5-9-17-14)18-11-12(15)10-16/h10,12-14H,3-9,11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyBURXIRVHNNLOBC-HZSPNIEDSA-N
MW318.50 g/mol
LogP3.36
Rot. Bonds5

About (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde

(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde (PubChem CID 102331673) has the molecular formula C15H26O3S2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde.

Molecular Properties

Compound Name(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde
PubChem CID102331673
Molecular FormulaC15H26O3S2
Molecular Weight318.50 g/mol
Exact Mass318.13
IUPAC Name(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde
SMILESCCSC1(SCC)CC[C@H]2OCCC[C@@H]2OC[C@H]1C=O
InChIInChI=1S/C15H26O3S2/c1-3-19-15(20-4-2)8-7-14-13(6-5-9-17-14)18-11-12(15)10-16/h10,12-14H,3-9,11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyBURXIRVHNNLOBC-HZSPNIEDSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde with MolForge

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Related Compounds

2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 11064712
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332361
2-[(8R,10S,11S)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332365
2-[(8R,10R,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332989
2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483779
2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483782

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde?
The IUPAC name of (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde (CID 102331673) is (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde.
What is the SMILES notation for (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde?
The canonical SMILES for (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde is CCSC1(SCC)CC[C@H]2OCCC[C@@H]2OC[C@H]1C=O.
What is the InChIKey of (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde?
The InChIKey is BURXIRVHNNLOBC-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H26O3S2/c1-3-19-15(20-4-2)8-7-14-13(6-5-9-17-14)18-11-12(15)10-16/h10,12-14H,3-9,11H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde?
(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde has a molecular weight of 318.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde is sourced from PubChem (CID 102331673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).