(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane

C19H34O3S2 — CID 135030978

IUPAC(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
SMILESCCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC12SCCCS2
InChIInChI=1S/C19H34O3S2/c1-3-5-6-8-17-19(23-13-7-14-24-19)10-9-16(22-17)15-18(4-2)20-11-12-21-18/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyKSQZOYPPFBXFFB-IAGOWNOFSA-N
MW374.61 g/mol
LogP5.22
Rot. Bonds7

About (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane

(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane (PubChem CID 135030978) has the molecular formula C19H34O3S2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane.

Molecular Properties

Compound Name(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
PubChem CID135030978
Molecular FormulaC19H34O3S2
Molecular Weight374.61 g/mol
Exact Mass374.19
IUPAC Name(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
SMILESCCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC12SCCCS2
InChIInChI=1S/C19H34O3S2/c1-3-5-6-8-17-19(23-13-7-14-24-19)10-9-16(22-17)15-18(4-2)20-11-12-21-18/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyKSQZOYPPFBXFFB-IAGOWNOFSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane
CID 134936622
(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
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 4-acetoxy-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)methyl-
CID 583600
(4R,5R)-4-[(1R)-1,2-dimethoxyethyl]-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 10361566
(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane
CID 162458933
4-(2-Methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138271
4-Ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170331894
4-Ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170331945
2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
CID 170383348
4-(2-Methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170383456
4-(2-Methoxyethyl)-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170383463
2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane
CID 174145253

Frequently Asked Questions

What is the IUPAC name of (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane?
The IUPAC name of (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane (CID 135030978) is (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane.
What is the SMILES notation for (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane?
The canonical SMILES for (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane is CCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC12SCCCS2.
What is the InChIKey of (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane?
The InChIKey is KSQZOYPPFBXFFB-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H34O3S2/c1-3-5-6-8-17-19(23-13-7-14-24-19)10-9-16(22-17)15-18(4-2)20-11-12-21-18/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane?
(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane has a molecular weight of 374.61 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane is sourced from PubChem (CID 135030978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).