2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

C16H22O5 — CID 123659975

IUPAC2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1OC2OC(C)(C)OC2C(OCc2ccccc2)C1O
InChIInChI=1S/C16H22O5/c1-10-12(17)13(18-9-11-7-5-4-6-8-11)14-15(19-10)21-16(2,3)20-14/h4-8,10,12-15,17H,9H2,1-3H3
InChIKeyVYZDSLJWWMIHFB-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.83
Rot. Bonds3

About 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (PubChem CID 123659975) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.

Molecular Properties

Compound Name2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
PubChem CID123659975
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1OC2OC(C)(C)OC2C(OCc2ccccc2)C1O
InChIInChI=1S/C16H22O5/c1-10-12(17)13(18-9-11-7-5-4-6-8-11)14-15(19-10)21-16(2,3)20-14/h4-8,10,12-15,17H,9H2,1-3H3
InChIKeyVYZDSLJWWMIHFB-UHFFFAOYSA-N
XLogP1.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(5S)-2,2-dimethyl-5-naphthalen-2-yl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 154713978

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The IUPAC name of 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (CID 123659975) is 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.
What is the SMILES notation for 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The canonical SMILES for 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is CC1OC2OC(C)(C)OC2C(OCc2ccccc2)C1O.
What is the InChIKey of 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The InChIKey is VYZDSLJWWMIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-12(17)13(18-9-11-7-5-4-6-8-11)14-15(19-10)21-16(2,3)20-14/h4-8,10,12-15,17H,9H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol has a molecular weight of 294.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is sourced from PubChem (CID 123659975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).