(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol

C22H38O5 — CID 101411299

IUPAC(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol
SMILESC=C(CO)C[C@@H]1C[C@H](O)[C@@H]2O[C@]3(C)CCC[C@@H](CCCCC)O[C@H]3C[C@H]2O1
InChIInChI=1S/C22H38O5/c1-4-5-6-8-16-9-7-10-22(3)20(26-16)13-19-21(27-22)18(24)12-17(25-19)11-15(2)14-23/h16-21,23-24H,2,4-14H2,1,3H3/t16-,17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyJIIWVKPHRKROFR-YSNDBMGOSA-N
MW382.54 g/mol
LogP3.51
Rot. Bonds7

About (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol

(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol (PubChem CID 101411299) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol.

Molecular Properties

Compound Name(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol
PubChem CID101411299
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol
SMILESC=C(CO)C[C@@H]1C[C@H](O)[C@@H]2O[C@]3(C)CCC[C@@H](CCCCC)O[C@H]3C[C@H]2O1
InChIInChI=1S/C22H38O5/c1-4-5-6-8-16-9-7-10-22(3)20(26-16)13-19-21(27-22)18(24)12-17(25-19)11-15(2)14-23/h16-21,23-24H,2,4-14H2,1,3H3/t16-,17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyJIIWVKPHRKROFR-YSNDBMGOSA-N
XLogP3.51
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol with MolForge

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Related Compounds

2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
CID 10984320
(2S,6R)-2-methyl-6-pentyl-2-propa-1,2-dienyloxane
CID 101411288
(2R,6S)-2-ethyl-6-hexyl-2-methyloxane
CID 102172667
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
(2R,6S)-2-hex-1-en-2-yloxy-6-hexyloxane
CID 10778341
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
(2R,6R)-6-butyloxan-2-ol
CID 130757753
(5-heptyloxolan-2-yl)methanol
CID 11820121
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol?
The IUPAC name of (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol (CID 101411299) is (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol.
What is the SMILES notation for (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol?
The canonical SMILES for (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol is C=C(CO)C[C@@H]1C[C@H](O)[C@@H]2O[C@]3(C)CCC[C@@H](CCCCC)O[C@H]3C[C@H]2O1.
What is the InChIKey of (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol?
The InChIKey is JIIWVKPHRKROFR-YSNDBMGOSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-6-8-16-9-7-10-22(3)20(26-16)13-19-21(27-22)18(24)12-17(25-19)11-15(2)14-23/h16-21,23-24H,2,4-14H2,1,3H3/t16-,17-,18+,19-,20+,21+,22-/m1/s1.
What are the key properties of (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol?
(1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol has a molecular weight of 382.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,8R,10S,12R)-6-[2-(hydroxymethyl)prop-2-enyl]-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-4-ol is sourced from PubChem (CID 101411299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).