methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate

C17H28O5 — CID 10925005

IUPACmethyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
SMILESCOC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCCO)O1
InChIInChI=1S/C17H28O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,16,18H,5-7,10-12H2,1-4H3/b13-8+/t16-,17-/m1/s1
InChIKeyGTQIAAXKFYWEPL-UTTIPUOZSA-N
MW312.41 g/mol
LogP2.74
Rot. Bonds8

About methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate

methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate (PubChem CID 10925005) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
PubChem CID10925005
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
SMILESCOC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCCO)O1
InChIInChI=1S/C17H28O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,16,18H,5-7,10-12H2,1-4H3/b13-8+/t16-,17-/m1/s1
InChIKeyGTQIAAXKFYWEPL-UTTIPUOZSA-N
XLogP2.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate with MolForge

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Related Compounds

(2R)-3,6-Dihydro-alpha-methylene-5-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-pyran-2-acetic acid
CID 9976572
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
Geranyl-3-hydroxybutyrate
CID 168355045
Geranyl (r)-3-hydroxybutyrate
CID 168355046
(4E)-3-[(4E)-5,9-dimethyldeca-4,8-dienoyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 137350732
6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 151288727
6,6-Bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 151936738
2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
CID 10761843
prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate
CID 10860244
ethyl (2R,3R,6S)-3-hydroxy-6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10878556
prop-2-enyl (4E,9E)-3,11-dihydroxy-4-methylundeca-4,9-dienoate
CID 11011006
methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
CID 11056007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate (CID 10925005) is methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate is COC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCCO)O1.
What is the InChIKey of methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate?
The InChIKey is GTQIAAXKFYWEPL-UTTIPUOZSA-N. The full InChI is InChI=1S/C17H28O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,16,18H,5-7,10-12H2,1-4H3/b13-8+/t16-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate?
methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate has a molecular weight of 312.41 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate is sourced from PubChem (CID 10925005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).