(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol

C20H38O5 — CID 10904442

IUPAC(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C20H38O5/c1-5-16(12-21)6-7-18-15(4)17(23)11-20(24-18)9-8-13(2)19(25-20)10-14(3)22/h13-19,21-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKeyXBXZCSAZSOANKN-APNQCZIXSA-N
MW358.52 g/mol
LogP2.85
Rot. Bonds7

About (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol

(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol (PubChem CID 10904442) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
PubChem CID10904442
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C20H38O5/c1-5-16(12-21)6-7-18-15(4)17(23)11-20(24-18)9-8-13(2)19(25-20)10-14(3)22/h13-19,21-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKeyXBXZCSAZSOANKN-APNQCZIXSA-N
XLogP2.85
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol with MolForge

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Related Compounds

(3R,4S,6R,9R)-9-Ethyl-4-hydroxy-1,7-dioxaspiro(5.5)undecane-3-methanol
CID 158564
Talaromycin B
CID 158569
9-Ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 13778220
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,7,11-trimethyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137639178
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,7,11-trimethyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137659280
(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716001
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716002
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716003
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylhexatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716601
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716602
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71718460
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71718461

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol (CID 10904442) is (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol is CC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)C[C@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The InChIKey is XBXZCSAZSOANKN-APNQCZIXSA-N. The full InChI is InChI=1S/C20H38O5/c1-5-16(12-21)6-7-18-15(4)17(23)11-20(24-18)9-8-13(2)19(25-20)10-14(3)22/h13-19,21-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol?
(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol has a molecular weight of 358.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 10904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).