(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one

C20H28O5 — CID 10980960

IUPAC(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
SMILESCO[C@]1(C)C[C@H]2C(=O)O[C@@H]([C@H](C)COCc3ccccc3)[C@H](C)[C@H]2O1
InChIInChI=1S/C20H28O5/c1-13(11-23-12-15-8-6-5-7-9-15)17-14(2)18-16(19(21)24-17)10-20(3,22-4)25-18/h5-9,13-14,16-18H,10-12H2,1-4H3/t13-,14+,16-,17+,18-,20+/m1/s1
InChIKeyJCQQHOKRUSJLED-VCVLNCAMSA-N
MW348.44 g/mol
LogP3.17
Rot. Bonds6

About (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one

(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one (PubChem CID 10980960) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one.

Molecular Properties

Compound Name(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
PubChem CID10980960
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
SMILESCO[C@]1(C)C[C@H]2C(=O)O[C@@H]([C@H](C)COCc3ccccc3)[C@H](C)[C@H]2O1
InChIInChI=1S/C20H28O5/c1-13(11-23-12-15-8-6-5-7-9-15)17-14(2)18-16(19(21)24-17)10-20(3,22-4)25-18/h5-9,13-14,16-18H,10-12H2,1-4H3/t13-,14+,16-,17+,18-,20+/m1/s1
InChIKeyJCQQHOKRUSJLED-VCVLNCAMSA-N
XLogP3.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3aR,6R,7aR)-2-methoxy-2-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10892992
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
methyl (2S,3R,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 10733309
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(4R,6S)-2,2-dimethyl-4-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 56651452
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one?
The IUPAC name of (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one (CID 10980960) is (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one.
What is the SMILES notation for (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one?
The canonical SMILES for (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one is CO[C@]1(C)C[C@H]2C(=O)O[C@@H]([C@H](C)COCc3ccccc3)[C@H](C)[C@H]2O1.
What is the InChIKey of (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one?
The InChIKey is JCQQHOKRUSJLED-VCVLNCAMSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(11-23-12-15-8-6-5-7-9-15)17-14(2)18-16(19(21)24-17)10-20(3,22-4)25-18/h5-9,13-14,16-18H,10-12H2,1-4H3/t13-,14+,16-,17+,18-,20+/m1/s1.
What are the key properties of (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one?
(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one has a molecular weight of 348.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one is sourced from PubChem (CID 10980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).