[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium

C20H33O5S+ — CID 58841727

IUPAC[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)CC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C20H33O5S/c1-24-19(22)9-11-26(12-10-20(23)25-2)14-18(21)17-8-7-15-5-3-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3/q+1
InChIKeyQVWQTUQFEUOITN-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.91
Rot. Bonds9

About [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium

[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium (PubChem CID 58841727) has the molecular formula C20H33O5S+ and a molecular weight of 385.55 g/mol. Its IUPAC name is [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium.

Molecular Properties

Compound Name[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium
PubChem CID58841727
Molecular FormulaC20H33O5S+
Molecular Weight385.55 g/mol
Exact Mass385.20
IUPAC Name[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)CC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C20H33O5S/c1-24-19(22)9-11-26(12-10-20(23)25-2)14-18(21)17-8-7-15-5-3-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3/q+1
InChIKeyQVWQTUQFEUOITN-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024464
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
CID 115780574
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978305
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107724
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid
CID 120531853
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059

Frequently Asked Questions

What is the IUPAC name of [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium?
The IUPAC name of [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium (CID 58841727) is [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium.
What is the SMILES notation for [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium?
The canonical SMILES for [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium is COC(=O)CC[S+](CCC(=O)OC)CC(=O)C1CCC2CCCCC2C1.
What is the InChIKey of [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium?
The InChIKey is QVWQTUQFEUOITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O5S/c1-24-19(22)9-11-26(12-10-20(23)25-2)14-18(21)17-8-7-15-5-3-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3/q+1.
What are the key properties of [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium?
[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium has a molecular weight of 385.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium is sourced from PubChem (CID 58841727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).