tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate

C15H26O4S2 — CID 102225487

IUPACtert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CC2(C[C@H](CO)O1)SCCCS2
InChIInChI=1S/C15H26O4S2/c1-14(2,3)19-13(17)7-11-8-15(9-12(10-16)18-11)20-5-4-6-21-15/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyNOQJNPDQTNCKTO-VXGBXAGGSA-N
MW334.50 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (PubChem CID 102225487) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
PubChem CID102225487
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CC2(C[C@H](CO)O1)SCCCS2
InChIInChI=1S/C15H26O4S2/c1-14(2,3)19-13(17)7-11-8-15(9-12(10-16)18-11)20-5-4-6-21-15/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyNOQJNPDQTNCKTO-VXGBXAGGSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11208988
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
CID 11459322
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate
CID 67582521
methyl 9-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate
CID 67582522
methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate
CID 67583442
6,8-bis[[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid
CID 73057188
6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid
CID 73057191
methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate
CID 101152763
methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019348
methyl 2-[(2R,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019349
methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 102483784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (CID 102225487) is tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CC2(C[C@H](CO)O1)SCCCS2.
What is the InChIKey of tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is NOQJNPDQTNCKTO-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-14(2,3)19-13(17)7-11-8-15(9-12(10-16)18-11)20-5-4-6-21-15/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 334.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 102225487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).