cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C20H34O6 — CID 175257334

IUPACcyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC(CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H34O6/c1-14(25-20-18(22)12-17(21)15(2)26-20)8-6-7-11-19(23)24-13-16-9-4-3-5-10-16/h7,11,14-18,20-22H,3-6,8-10,12-13H2,1-2H3/b11-7+/t14?,15-,17+,18+,20+/m0/s1
InChIKeyCEGQCRUBVGZNNN-LTRRJHRPSA-N
MW370.49 g/mol
LogP2.71
Rot. Bonds8

About cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 175257334) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namecyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID175257334
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Namecyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC(CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H34O6/c1-14(25-20-18(22)12-17(21)15(2)26-20)8-6-7-11-19(23)24-13-16-9-4-3-5-10-16/h7,11,14-18,20-22H,3-6,8-10,12-13H2,1-2H3/b11-7+/t14?,15-,17+,18+,20+/m0/s1
InChIKeyCEGQCRUBVGZNNN-LTRRJHRPSA-N
XLogP2.71
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326811
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
CID 167492292
(E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155735475
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155384317
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326813
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
tris(benzyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate);cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-pyrrolidin-1-ylhept-2-en-1-one;ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;2-phenylethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;propan-2-yl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 167688698
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
(E,6R)-6-[(3R,6S)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155725437

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 175257334) is cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is CC(CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is CEGQCRUBVGZNNN-LTRRJHRPSA-N. The full InChI is InChI=1S/C20H34O6/c1-14(25-20-18(22)12-17(21)15(2)26-20)8-6-7-11-19(23)24-13-16-9-4-3-5-10-16/h7,11,14-18,20-22H,3-6,8-10,12-13H2,1-2H3/b11-7+/t14?,15-,17+,18+,20+/m0/s1.
What are the key properties of cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (E)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 175257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).