(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol

C20H34O5 — CID 98390375

IUPAC(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
SMILESC[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C20H34O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-16,21-25H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeySOPHJADXFALVLH-NUYAQTNMSA-N
MW354.49 g/mol
LogP1.06
Rot. Bonds2

About (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol

(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol (PubChem CID 98390375) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
PubChem CID98390375
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
SMILESC[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C20H34O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-16,21-25H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeySOPHJADXFALVLH-NUYAQTNMSA-N
XLogP1.06
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol with MolForge

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Related Compounds

[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol
CID 162986306
(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
CID 10882274
methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
CID 10388065
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
(1R,4R,5R,6R,9S,12S,13R,16R)-5,13-bis(hydroxymethyl)-5,9-dimethyltetracyclo[10.3.1.01,10.04,9]hexadec-10-ene-6,13,16-triol
CID 156582915
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 11529597
(1S,2S,4aR,10aS)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 102586337
(1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23260141
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol?
The IUPAC name of (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol (CID 98390375) is (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol.
What is the SMILES notation for (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol?
The canonical SMILES for (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol is C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO.
What is the InChIKey of (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol?
The InChIKey is SOPHJADXFALVLH-NUYAQTNMSA-N. The full InChI is InChI=1S/C20H34O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-16,21-25H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol?
(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol has a molecular weight of 354.49 g/mol, XLogP of 1.06, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol is sourced from PubChem (CID 98390375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).