(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one

C14H22O6 — CID 101254613

IUPAC(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one
SMILESCC1(C)O[C@@H]2C[C@](C)([C@@H]3COC(=O)O3)O[C@]2(C)C[C@H]1O
InChIInChI=1S/C14H22O6/c1-12(2)8(15)5-13(3)9(19-12)6-14(4,20-13)10-7-17-11(16)18-10/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13-,14-/m1/s1
InChIKeyMKDOSTLCINWYHU-MLNQONBDSA-N
MW286.32 g/mol
LogP1.39
Rot. Bonds1

About (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one

(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one (PubChem CID 101254613) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one
PubChem CID101254613
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one
SMILESCC1(C)O[C@@H]2C[C@](C)([C@@H]3COC(=O)O3)O[C@]2(C)C[C@H]1O
InChIInChI=1S/C14H22O6/c1-12(2)8(15)5-13(3)9(19-12)6-14(4,20-13)10-7-17-11(16)18-10/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13-,14-/m1/s1
InChIKeyMKDOSTLCINWYHU-MLNQONBDSA-N
XLogP1.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one (CID 101254613) is (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one is CC1(C)O[C@@H]2C[C@](C)([C@@H]3COC(=O)O3)O[C@]2(C)C[C@H]1O.
What is the InChIKey of (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one?
The InChIKey is MKDOSTLCINWYHU-MLNQONBDSA-N. The full InChI is InChI=1S/C14H22O6/c1-12(2)8(15)5-13(3)9(19-12)6-14(4,20-13)10-7-17-11(16)18-10/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13-,14-/m1/s1.
What are the key properties of (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one?
(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one has a molecular weight of 286.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one is sourced from PubChem (CID 101254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).