methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate

C16H28O5 — CID 135024214

IUPACmethyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate
SMILESCOCO[C@H]1C[C@@H](/C=C/CCCC(C)O)[C@H](C(=O)OC)C1
InChIInChI=1S/C16H28O5/c1-12(17)7-5-4-6-8-13-9-14(21-11-19-2)10-15(13)16(18)20-3/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3/b8-6+/t12?,13-,14+,15-/m1/s1
InChIKeyLSIROTSFUXPKKQ-FBZMTBDDSA-N
MW300.39 g/mol
LogP2.28
Rot. Bonds9

About methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate

methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate (PubChem CID 135024214) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate
PubChem CID135024214
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namemethyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate
SMILESCOCO[C@H]1C[C@@H](/C=C/CCCC(C)O)[C@H](C(=O)OC)C1
InChIInChI=1S/C16H28O5/c1-12(17)7-5-4-6-8-13-9-14(21-11-19-2)10-15(13)16(18)20-3/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3/b8-6+/t12?,13-,14+,15-/m1/s1
InChIKeyLSIROTSFUXPKKQ-FBZMTBDDSA-N
XLogP2.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
CID 45360381
Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
6-Epi-7-isocucurbic acid glucoside
CID 131750903
2-[2-Pent-2-enyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
CID 74817087
{(1R,2R,3R)-3-(beta-D-Glucopyranosyloxy)-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
CID 163086025
(1R,2R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 448298
methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 162969489
3-Methoxycarbonylmethyl-2-(cis-2-pentenyl)-cyclopentanol
CID 10059594
methyl 2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 14037102

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate (CID 135024214) is methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate is COCO[C@H]1C[C@@H](/C=C/CCCC(C)O)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The InChIKey is LSIROTSFUXPKKQ-FBZMTBDDSA-N. The full InChI is InChI=1S/C16H28O5/c1-12(17)7-5-4-6-8-13-9-14(21-11-19-2)10-15(13)16(18)20-3/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3/b8-6+/t12?,13-,14+,15-/m1/s1.
What are the key properties of methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate?
methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-2-[(E)-6-hydroxyhept-1-enyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 135024214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).