(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one

C16H20O4 — CID 11807964

IUPAC(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
SMILESC[C@@H]1OC(=O)C[C@@H]2[C@H]1CO[C@H]2COCc1ccccc1
InChIInChI=1S/C16H20O4/c1-11-14-9-19-15(13(14)7-16(17)20-11)10-18-8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyDZTAPBNVCMYJRR-ATGSNQNLSA-N
MW276.33 g/mol
LogP2.17
Rot. Bonds4

About (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one

(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one (PubChem CID 11807964) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one.

Molecular Properties

Compound Name(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
PubChem CID11807964
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
SMILESC[C@@H]1OC(=O)C[C@@H]2[C@H]1CO[C@H]2COCc1ccccc1
InChIInChI=1S/C16H20O4/c1-11-14-9-19-15(13(14)7-16(17)20-11)10-18-8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyDZTAPBNVCMYJRR-ATGSNQNLSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R,3R,4R)-4-hydroxy-6-oxo-2-(phenylmethoxymethyl)oxan-3-yl]acetic acid
CID 70623246
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11198614
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one?
The IUPAC name of (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one (CID 11807964) is (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one.
What is the SMILES notation for (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one?
The canonical SMILES for (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one is C[C@@H]1OC(=O)C[C@@H]2[C@H]1CO[C@H]2COCc1ccccc1.
What is the InChIKey of (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one?
The InChIKey is DZTAPBNVCMYJRR-ATGSNQNLSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-14-9-19-15(13(14)7-16(17)20-11)10-18-8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one?
(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one has a molecular weight of 276.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one is sourced from PubChem (CID 11807964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).