(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane

C13H22O3S2 — CID 134860821

IUPAC(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane
SMILESC[C@H]1CC2(OC1[C@H]1COC(C)(C)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-9-7-13(17-5-4-6-18-13)16-11(9)10-8-14-12(2,3)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m0/s1
InChIKeyPKYKYPZEVXIFSY-MTULOOOASA-N
MW290.45 g/mol
LogP3.09
Rot. Bonds1

About (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane

(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane (PubChem CID 134860821) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane
PubChem CID134860821
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Name(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane
SMILESC[C@H]1CC2(OC1[C@H]1COC(C)(C)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-9-7-13(17-5-4-6-18-13)16-11(9)10-8-14-12(2,3)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m0/s1
InChIKeyPKYKYPZEVXIFSY-MTULOOOASA-N
XLogP3.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The IUPAC name of (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane (CID 134860821) is (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane.
What is the SMILES notation for (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The canonical SMILES for (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane is C[C@H]1CC2(OC1[C@H]1COC(C)(C)O1)SCCCS2.
What is the InChIKey of (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The InChIKey is PKYKYPZEVXIFSY-MTULOOOASA-N. The full InChI is InChI=1S/C13H22O3S2/c1-9-7-13(17-5-4-6-18-13)16-11(9)10-8-14-12(2,3)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m0/s1.
What are the key properties of (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane?
(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane has a molecular weight of 290.45 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane is sourced from PubChem (CID 134860821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).