(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol

C25H36O8 — CID 158953309

IUPAC(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
SMILESC=CCO[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O)C2C)C2OC(C)(C)OC21
InChIInChI=1S/C25H36O8/c1-6-12-27-24-22-21(32-25(4,5)33-22)20(16(3)30-24)31-23-15(2)19(26)18(14-29-23)28-13-17-10-8-7-9-11-17/h6-11,15-16,18-24,26H,1,12-14H2,2-5H3/t15?,16-,18-,19?,20+,21?,22?,23+,24-/m1/s1
InChIKeyIZPJZWLCXGKQQG-BENOUYHSSA-N
MW464.56 g/mol
LogP2.78
Rot. Bonds8

About (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol

(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol (PubChem CID 158953309) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol.

Molecular Properties

Compound Name(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
PubChem CID158953309
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
SMILESC=CCO[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O)C2C)C2OC(C)(C)OC21
InChIInChI=1S/C25H36O8/c1-6-12-27-24-22-21(32-25(4,5)33-22)20(16(3)30-24)31-23-15(2)19(26)18(14-29-23)28-13-17-10-8-7-9-11-17/h6-11,15-16,18-24,26H,1,12-14H2,2-5H3/t15?,16-,18-,19?,20+,21?,22?,23+,24-/m1/s1
InChIKeyIZPJZWLCXGKQQG-BENOUYHSSA-N
XLogP2.78
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol with MolForge

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Related Compounds

(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101430561
(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
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
(2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine
CID 174054364
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(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,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
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(3aR,4S,6S,7S,7aR)-7-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 165072117

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol?
The IUPAC name of (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol (CID 158953309) is (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol.
What is the SMILES notation for (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol?
The canonical SMILES for (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol is C=CCO[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O)C2C)C2OC(C)(C)OC21.
What is the InChIKey of (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol?
The InChIKey is IZPJZWLCXGKQQG-BENOUYHSSA-N. The full InChI is InChI=1S/C25H36O8/c1-6-12-27-24-22-21(32-25(4,5)33-22)20(16(3)30-24)31-23-15(2)19(26)18(14-29-23)28-13-17-10-8-7-9-11-17/h6-11,15-16,18-24,26H,1,12-14H2,2-5H3/t15?,16-,18-,19?,20+,21?,22?,23+,24-/m1/s1.
What are the key properties of (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol?
(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol has a molecular weight of 464.56 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol is sourced from PubChem (CID 158953309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).