(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol

C25H38O3 — CID 11710777

IUPAC(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1C=C[C@@H](OCc2ccccc2)[C@H](CCCCCCCCCC)O1
InChIInChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-14-17-25-24(19-18-23(28-25)22(26)4-2)27-20-21-15-12-11-13-16-21/h4,11-13,15-16,18-19,22-26H,2-3,5-10,14,17,20H2,1H3/t22-,23-,24+,25-/m0/s1
InChIKeyFDLCJXSJERRFQB-JBXUNAHCSA-N
MW386.58 g/mol
LogP5.97
Rot. Bonds14

About (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol

(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol (PubChem CID 11710777) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol
PubChem CID11710777
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1C=C[C@@H](OCc2ccccc2)[C@H](CCCCCCCCCC)O1
InChIInChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-14-17-25-24(19-18-23(28-25)22(26)4-2)27-20-21-15-12-11-13-16-21/h4,11-13,15-16,18-19,22-26H,2-3,5-10,14,17,20H2,1H3/t22-,23-,24+,25-/m0/s1
InChIKeyFDLCJXSJERRFQB-JBXUNAHCSA-N
XLogP5.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
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

(2S,3S,6R)-2-decyl-6-ethenyl-3-phenylmethoxyoxane
CID 101334126
(2R,3R,6R)-6-ethenyl-2-pentyl-3-phenylmethoxyoxane
CID 134843487
(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255077
(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol
CID 11487348
(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
CID 102428131
(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
CID 16756044
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
(2R,3S,6R)-6-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 10544847
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189
1-phenylmethoxydecan-1-ol
CID 152749890
(3-pentadecyloxiran-2-yl)-phenylmethanol
CID 57004693
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol (CID 11710777) is (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol is C=C[C@H](O)[C@@H]1C=C[C@@H](OCc2ccccc2)[C@H](CCCCCCCCCC)O1.
What is the InChIKey of (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol?
The InChIKey is FDLCJXSJERRFQB-JBXUNAHCSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-14-17-25-24(19-18-23(28-25)22(26)4-2)27-20-21-15-12-11-13-16-21/h4,11-13,15-16,18-19,22-26H,2-3,5-10,14,17,20H2,1H3/t22-,23-,24+,25-/m0/s1.
What are the key properties of (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol?
(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol has a molecular weight of 386.58 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol is sourced from PubChem (CID 11710777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).