(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol

C16H32O4 — CID 134936294

IUPAC(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol
SMILESC[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C)[C@H]1C
InChIInChI=1S/C16H32O4/c1-10(9-17)7-8-14(18)12(3)15-11(2)13(4)19-16(5,6)20-15/h10-15,17-18H,7-9H2,1-6H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyUIGQWHCQOPUJBN-RHTUOURWSA-N
MW288.43 g/mol
LogP2.57
Rot. Bonds6

About (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol

(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol (PubChem CID 134936294) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol.

Molecular Properties

Compound Name(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol
PubChem CID134936294
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol
SMILESC[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C)[C@H]1C
InChIInChI=1S/C16H32O4/c1-10(9-17)7-8-14(18)12(3)15-11(2)13(4)19-16(5,6)20-15/h10-15,17-18H,7-9H2,1-6H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyUIGQWHCQOPUJBN-RHTUOURWSA-N
XLogP2.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol 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
Spirodiol
CID 21574040
(3R,4R,6R,9R)-9-Ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 13778222
CID 139588454
CID 139588454
(3S,4R,6R,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11299178
CID 139583645
CID 139583645
(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 163090404
(3R,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 163090405

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol?
The IUPAC name of (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol (CID 134936294) is (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol.
What is the SMILES notation for (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol?
The canonical SMILES for (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol is C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C)[C@H]1C.
What is the InChIKey of (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol?
The InChIKey is UIGQWHCQOPUJBN-RHTUOURWSA-N. The full InChI is InChI=1S/C16H32O4/c1-10(9-17)7-8-14(18)12(3)15-11(2)13(4)19-16(5,6)20-15/h10-15,17-18H,7-9H2,1-6H3/t10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol?
(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol has a molecular weight of 288.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol is sourced from PubChem (CID 134936294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).