(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane

C26H44O4S2 — CID 134937029

IUPAC(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane
SMILESC1CCC2(CC1)OC[C@H](CCCC1(CCC[C@H]3COC4(CCCCC4)O3)SCCCS1)O2
InChIInChI=1S/C26H44O4S2/c1-3-12-24(13-4-1)27-20-22(29-24)10-7-16-26(31-18-9-19-32-26)17-8-11-23-21-28-25(30-23)14-5-2-6-15-25/h22-23H,1-21H2/t22-,23-/m0/s1
InChIKeyYGASZRTURYZKQE-GOTSBHOMSA-N
MW484.77 g/mol
LogP7.05
Rot. Bonds8

About (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane

(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 134937029) has the molecular formula C26H44O4S2 and a molecular weight of 484.77 g/mol. Its IUPAC name is (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane
PubChem CID134937029
Molecular FormulaC26H44O4S2
Molecular Weight484.77 g/mol
Exact Mass484.27
IUPAC Name(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane
SMILESC1CCC2(CC1)OC[C@H](CCCC1(CCC[C@H]3COC4(CCCCC4)O3)SCCCS1)O2
InChIInChI=1S/C26H44O4S2/c1-3-12-24(13-4-1)27-20-22(29-24)10-7-16-26(31-18-9-19-32-26)17-8-11-23-21-28-25(30-23)14-5-2-6-15-25/h22-23H,1-21H2/t22-,23-/m0/s1
InChIKeyYGASZRTURYZKQE-GOTSBHOMSA-N
XLogP7.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane (CID 134937029) is (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane is C1CCC2(CC1)OC[C@H](CCCC1(CCC[C@H]3COC4(CCCCC4)O3)SCCCS1)O2.
What is the InChIKey of (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is YGASZRTURYZKQE-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H44O4S2/c1-3-12-24(13-4-1)27-20-22(29-24)10-7-16-26(31-18-9-19-32-26)17-8-11-23-21-28-25(30-23)14-5-2-6-15-25/h22-23H,1-21H2/t22-,23-/m0/s1.
What are the key properties of (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 484.77 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[2-[3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propyl]-1,3-dithian-2-yl]propyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 134937029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).