7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid

C20H32O7 — CID 88781098

IUPAC7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
SMILESCOC(OC)[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2O[C@H]2[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32O7/c1-23-20(24-2)16-13(9-5-3-4-6-10-14(21)22)17-19(27-17)18(16)26-15-11-7-8-12-25-15/h3,5,13,15-20H,4,6-12H2,1-2H3,(H,21,22)/t13-,15?,16-,17-,18+,19-/m1/s1
InChIKeyMTPCFPMWQPIFTD-WIZLMEDUSA-N
MW384.47 g/mol
LogP2.73
Rot. Bonds11

About 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid

7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid (PubChem CID 88781098) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
PubChem CID88781098
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
SMILESCOC(OC)[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2O[C@H]2[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32O7/c1-23-20(24-2)16-13(9-5-3-4-6-10-14(21)22)17-19(27-17)18(16)26-15-11-7-8-12-25-15/h3,5,13,15-20H,4,6-12H2,1-2H3,(H,21,22)/t13-,15?,16-,17-,18+,19-/m1/s1
InChIKeyMTPCFPMWQPIFTD-WIZLMEDUSA-N
XLogP2.73
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

CID 86757020
CID 86757020
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57264714
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68771117
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid (CID 88781098) is 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid is COC(OC)[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2O[C@H]2[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The InChIKey is MTPCFPMWQPIFTD-WIZLMEDUSA-N. The full InChI is InChI=1S/C20H32O7/c1-23-20(24-2)16-13(9-5-3-4-6-10-14(21)22)17-19(27-17)18(16)26-15-11-7-8-12-25-15/h3,5,13,15-20H,4,6-12H2,1-2H3,(H,21,22)/t13-,15?,16-,17-,18+,19-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid has a molecular weight of 384.47 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88781098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).