methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate

C25H34O5 — CID 12995255

IUPACmethyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H34O5/c1-18(15-29-16-21-11-7-5-8-12-21)24(30-17-22-13-9-6-10-14-22)19(2)23(26)20(3)25(27)28-4/h5-14,18-20,23-24,26H,15-17H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1
InChIKeyQQRCNWVXAYINKI-XARGLDOUSA-N
MW414.54 g/mol
LogP4.23
Rot. Bonds12

About methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate

methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate (PubChem CID 12995255) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
PubChem CID12995255
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H34O5/c1-18(15-29-16-21-11-7-5-8-12-21)24(30-17-22-13-9-6-10-14-22)19(2)23(26)20(3)25(27)28-4/h5-14,18-20,23-24,26H,15-17H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1
InChIKeyQQRCNWVXAYINKI-XARGLDOUSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate?
The IUPAC name of methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate (CID 12995255) is methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate.
What is the SMILES notation for methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate?
The canonical SMILES for methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate is COC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate?
The InChIKey is QQRCNWVXAYINKI-XARGLDOUSA-N. The full InChI is InChI=1S/C25H34O5/c1-18(15-29-16-21-11-7-5-8-12-21)24(30-17-22-13-9-6-10-14-22)19(2)23(26)20(3)25(27)28-4/h5-14,18-20,23-24,26H,15-17H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1.
What are the key properties of methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate?
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate has a molecular weight of 414.54 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate is sourced from PubChem (CID 12995255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).