(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane

C21H32O3 — CID 167536300

IUPAC(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
SMILESC=CCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C21H32O3/c1-5-6-10-13-23-21-18(4)16(2)17(3)20(24-21)15-22-14-19-11-8-7-9-12-19/h5,7-9,11-12,16-18,20-21H,1,6,10,13-15H2,2-4H3/t16-,17-,18?,20?,21+/m0/s1
InChIKeyAPLAYOSBIIDULX-LEYYPSESSA-N
MW332.48 g/mol
LogP4.82
Rot. Bonds9

About (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane

(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane (PubChem CID 167536300) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
PubChem CID167536300
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
SMILESC=CCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C21H32O3/c1-5-6-10-13-23-21-18(4)16(2)17(3)20(24-21)15-22-14-19-11-8-7-9-12-19/h5,7-9,11-12,16-18,20-21H,1,6,10,13-15H2,2-4H3/t16-,17-,18?,20?,21+/m0/s1
InChIKeyAPLAYOSBIIDULX-LEYYPSESSA-N
XLogP4.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
(2S,3S,4S,5R)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4S,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-5-pent-4-enoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 102526854
actinium;[(3R,4S,6R)-3,4,5-trimethyl-6-[[(3R,4S,6R)-3,4,5-trimethyl-6-[[(3R,4S,6R)-3,4,5-trimethyl-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methanol
CID 59070828
[(2S,4S,5S)-2-[(3R,4S,6S)-5-methyl-6-[(2R,4S,5S)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 146034428
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
2-[[4-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[4-[3-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482275
CID 10769805
CID 10769805
N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide
CID 58123210
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11018736
(2S,4S,5S)-4-ethyl-2-methoxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxane
CID 167640329

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane (CID 167536300) is (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane is C=CCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1C.
What is the InChIKey of (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane?
The InChIKey is APLAYOSBIIDULX-LEYYPSESSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-6-10-13-23-21-18(4)16(2)17(3)20(24-21)15-22-14-19-11-8-7-9-12-19/h5,7-9,11-12,16-18,20-21H,1,6,10,13-15H2,2-4H3/t16-,17-,18?,20?,21+/m0/s1.
What are the key properties of (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane?
(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane has a molecular weight of 332.48 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 167536300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).