5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol

C20H32O5 — CID 163113493

IUPAC5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol
SMILESC=C1CCC2OC2(CO)CC2OC23C(C(C)(C)O)CCC3(C)C(O)C1
InChIInChI=1S/C20H32O5/c1-12-5-6-15-19(11-21,24-15)10-16-20(25-16)13(17(2,3)23)7-8-18(20,4)14(22)9-12/h13-16,21-23H,1,5-11H2,2-4H3
InChIKeySJRXNGBRDDCZFU-UHFFFAOYSA-N
MW352.47 g/mol
LogP1.93
Rot. Bonds2

About 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol

5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol (PubChem CID 163113493) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol
PubChem CID163113493
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol
SMILESC=C1CCC2OC2(CO)CC2OC23C(C(C)(C)O)CCC3(C)C(O)C1
InChIInChI=1S/C20H32O5/c1-12-5-6-15-19(11-21,24-15)10-16-20(25-16)13(17(2,3)23)7-8-18(20,4)14(22)9-12/h13-16,21-23H,1,5-11H2,2-4H3
InChIKeySJRXNGBRDDCZFU-UHFFFAOYSA-N
XLogP1.93
TPSA85.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
CID 135574023
[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
CID 44583722
2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
CID 11209417
2-[2-(1-hydroxyethyl)-2-methylcyclobutyl]propan-2-ol
CID 130127185
9-oxabicyclo[6.1.0]nonan-1-ylmethanol
CID 130147678
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(hydroxymethyl)oxolan-2-one
CID 10560652
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 131850199
cis-(1R,2R)-2-[(1R,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-4,4-dimethylcyclopentan-1-ol
CID 101243669
(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162817258
2,2-dimethoxy-5-methylidenecyclohexan-1-ol
CID 134940802
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol?
The IUPAC name of 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol (CID 163113493) is 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol.
What is the SMILES notation for 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol?
The canonical SMILES for 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol is C=C1CCC2OC2(CO)CC2OC23C(C(C)(C)O)CCC3(C)C(O)C1.
What is the InChIKey of 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol?
The InChIKey is SJRXNGBRDDCZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-12-5-6-15-19(11-21,24-15)10-16-20(25-16)13(17(2,3)23)7-8-18(20,4)14(22)9-12/h13-16,21-23H,1,5-11H2,2-4H3.
What are the key properties of 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol?
5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol has a molecular weight of 352.47 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol is sourced from PubChem (CID 163113493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).