(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H38O5 — CID 59042894

IUPAC(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@H]2COC(C)(C)O[C@H]2C(C)C1C
InChIInChI=1S/C21H38O5/c1-9-16-18(12(3)11(2)15(6)23-16)25-20-14(5)13(4)19-17(24-20)10-22-21(7,8)26-19/h11-20H,9-10H2,1-8H3/t11?,12-,13?,14?,15+,16?,17+,18-,19+,20-/m1/s1
InChIKeySWDCNZXFMHMOKL-JHFJLYFKSA-N
MW370.53 g/mol
LogP3.99
Rot. Bonds3

About (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59042894) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID59042894
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@H]2COC(C)(C)O[C@H]2C(C)C1C
InChIInChI=1S/C21H38O5/c1-9-16-18(12(3)11(2)15(6)23-16)25-20-14(5)13(4)19-17(24-20)10-22-21(7,8)26-19/h11-20H,9-10H2,1-8H3/t11?,12-,13?,14?,15+,16?,17+,18-,19+,20-/m1/s1
InChIKeySWDCNZXFMHMOKL-JHFJLYFKSA-N
XLogP3.99
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59042894) is (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@H]2COC(C)(C)O[C@H]2C(C)C1C.
What is the InChIKey of (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is SWDCNZXFMHMOKL-JHFJLYFKSA-N. The full InChI is InChI=1S/C21H38O5/c1-9-16-18(12(3)11(2)15(6)23-16)25-20-14(5)13(4)19-17(24-20)10-22-21(7,8)26-19/h11-20H,9-10H2,1-8H3/t11?,12-,13?,14?,15+,16?,17+,18-,19+,20-/m1/s1.
What are the key properties of (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 370.53 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aS)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 59042894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).