(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol

C22H42O7 — CID 53473814

IUPAC(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@@H](C)[C@H](O)[C@H]1COC(C)(C)O1)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)O[C@H](C)[C@H]1C
InChIInChI=1S/C22H42O7/c1-11-15(5)27-22(8,9)29-20(11)14(4)18(24)12(2)17(23)13(3)19(25)16-10-26-21(6,7)28-16/h11-20,23-25H,10H2,1-9H3/t11-,12-,13-,14+,15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyUHNJHURQUJYUAH-CQTZNVIOSA-N
MW418.57 g/mol
LogP2.31
Rot. Bonds7

About (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol

(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol (PubChem CID 53473814) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol
PubChem CID53473814
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@@H](C)[C@H](O)[C@H]1COC(C)(C)O1)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)O[C@H](C)[C@H]1C
InChIInChI=1S/C22H42O7/c1-11-15(5)27-22(8,9)29-20(11)14(4)18(24)12(2)17(23)13(3)19(25)16-10-26-21(6,7)28-16/h11-20,23-25H,10H2,1-9H3/t11-,12-,13-,14+,15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyUHNJHURQUJYUAH-CQTZNVIOSA-N
XLogP2.31
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol?
The IUPAC name of (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol (CID 53473814) is (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol.
What is the SMILES notation for (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol?
The canonical SMILES for (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol is C[C@H]([C@@H](O)[C@@H](C)[C@H](O)[C@H]1COC(C)(C)O1)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)O[C@H](C)[C@H]1C.
What is the InChIKey of (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol?
The InChIKey is UHNJHURQUJYUAH-CQTZNVIOSA-N. The full InChI is InChI=1S/C22H42O7/c1-11-15(5)27-22(8,9)29-20(11)14(4)18(24)12(2)17(23)13(3)19(25)16-10-26-21(6,7)28-16/h11-20,23-25H,10H2,1-9H3/t11-,12-,13-,14+,15-,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol?
(1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol has a molecular weight of 418.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-6-[(4S,5R,6R)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,3,5-triol is sourced from PubChem (CID 53473814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).