[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate

C18H24O4 — CID 15122143

IUPAC[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](C)[C@@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H24O4/c1-14(8-7-11-22-16(3)19)18(20)15(2)12-21-13-17-9-5-4-6-10-17/h4-6,9-10,14-15,18,20H,11-13H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeyGEPYVHSVPVVUTM-HDMKZQKVSA-N
MW304.39 g/mol
LogP2.40
Rot. Bonds7

About [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate

[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate (PubChem CID 15122143) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate.

Molecular Properties

Compound Name[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
PubChem CID15122143
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](C)[C@@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H24O4/c1-14(8-7-11-22-16(3)19)18(20)15(2)12-21-13-17-9-5-4-6-10-17/h4-6,9-10,14-15,18,20H,11-13H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeyGEPYVHSVPVVUTM-HDMKZQKVSA-N
XLogP2.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
CID 71414407
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate
CID 16751296
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
CID 10039995
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate?
The IUPAC name of [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate (CID 15122143) is [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate.
What is the SMILES notation for [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate?
The canonical SMILES for [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate is CC(=O)OCC#C[C@H](C)[C@@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate?
The InChIKey is GEPYVHSVPVVUTM-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H24O4/c1-14(8-7-11-22-16(3)19)18(20)15(2)12-21-13-17-9-5-4-6-10-17/h4-6,9-10,14-15,18,20H,11-13H2,1-3H3/t14-,15+,18+/m0/s1.
What are the key properties of [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate?
[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate is sourced from PubChem (CID 15122143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).