[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol

C17H22O4 — CID 102453994

IUPAC[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol
SMILESC[C@@H]1O[C@H](/C=C/c2ccccc2CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O4/c1-11-15-16(21-17(2,3)20-15)14(19-11)9-8-12-6-4-5-7-13(12)10-18/h4-9,11,14-16,18H,10H2,1-3H3/b9-8+/t11-,14+,15-,16+/m0/s1
InChIKeyBQROHVRPTGIMBD-LMERGRNLSA-N
MW290.36 g/mol
LogP2.50
Rot. Bonds3

About [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol

[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol (PubChem CID 102453994) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol
PubChem CID102453994
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol
SMILESC[C@@H]1O[C@H](/C=C/c2ccccc2CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O4/c1-11-15-16(21-17(2,3)20-15)14(19-11)9-8-12-6-4-5-7-13(12)10-18/h4-9,11,14-16,18H,10H2,1-3H3/b9-8+/t11-,14+,15-,16+/m0/s1
InChIKeyBQROHVRPTGIMBD-LMERGRNLSA-N
XLogP2.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol with MolForge

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Related Compounds

[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-6-methoxyphenyl]methanol
CID 10925247
5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine
CID 162624700
(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
CID 131707449
methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
CID 46185586
(E)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 14397663
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 11347701
2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid
CID 68764417

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol?
The IUPAC name of [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol (CID 102453994) is [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol.
What is the SMILES notation for [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol?
The canonical SMILES for [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol is C[C@@H]1O[C@H](/C=C/c2ccccc2CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol?
The InChIKey is BQROHVRPTGIMBD-LMERGRNLSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-15-16(21-17(2,3)20-15)14(19-11)9-8-12-6-4-5-7-13(12)10-18/h4-9,11,14-16,18H,10H2,1-3H3/b9-8+/t11-,14+,15-,16+/m0/s1.
What are the key properties of [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol?
[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol has a molecular weight of 290.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol is sourced from PubChem (CID 102453994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).