13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol

C20H32O6 — CID 163145451

IUPAC13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol
SMILESCC(C)C1=C2C3CC4OC(O)(C(O)C4CO)C3(C)CCC2(C)C(O)C1O
InChIInChI=1S/C20H32O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,15-17,21-25H,5-8H2,1-4H3
InChIKeyLJWOUIAICYRZKD-UHFFFAOYSA-N
MW368.47 g/mol
LogP0.56
Rot. Bonds2

About 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol

13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol (PubChem CID 163145451) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol.

Molecular Properties

Compound Name13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol
PubChem CID163145451
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol
SMILESCC(C)C1=C2C3CC4OC(O)(C(O)C4CO)C3(C)CCC2(C)C(O)C1O
InChIInChI=1S/C20H32O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,15-17,21-25H,5-8H2,1-4H3
InChIKeyLJWOUIAICYRZKD-UHFFFAOYSA-N
XLogP0.56
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
CID 146683343
13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
CID 163104866
(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
CID 12989798
(3R,4R)-4-(hydroxymethyl)-2-methyl-2-propyloxolane-3,4-diol
CID 154968315
(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
CID 139583114
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol
CID 89105996
(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
CID 67724921
[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 10986806
(5S)-4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-ol
CID 70468172
(3R,4R)-3,4-dihydroxy-5-methyl-5-propyloxolane-3-carboxylic acid
CID 154968308
(3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91418847

Frequently Asked Questions

What is the IUPAC name of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol?
The IUPAC name of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol (CID 163145451) is 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol.
What is the SMILES notation for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol?
The canonical SMILES for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol is CC(C)C1=C2C3CC4OC(O)(C(O)C4CO)C3(C)CCC2(C)C(O)C1O.
What is the InChIKey of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol?
The InChIKey is LJWOUIAICYRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,15-17,21-25H,5-8H2,1-4H3.
What are the key properties of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol?
13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol has a molecular weight of 368.47 g/mol, XLogP of 0.56, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol is sourced from PubChem (CID 163145451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).