[(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

C22H36O5 — CID 5458777

IUPAC[(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
SMILESCC(=O)OC[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C22H36O5/c1-14(24)27-13-19(2)17-5-4-15-10-16-11-21(15,8-9-22(16,26)12-23)20(17,3)7-6-18(19)25/h15-18,23,25-26H,4-13H2,1-3H3/t15-,16+,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeySSEWIUPYEWEJEH-BORIEPGUSA-N
MW380.53 g/mol
LogP2.66
Rot. Bonds3

About [(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

[(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 (PubChem CID 5458777) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5458777
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(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
SMILESCC(=O)OC[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C22H36O5/c1-14(24)27-13-19(2)17-5-4-15-10-16-11-21(15,8-9-22(16,26)12-23)20(17,3)7-6-18(19)25/h15-18,23,25-26H,4-13H2,1-3H3/t15-,16+,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeySSEWIUPYEWEJEH-BORIEPGUSA-N
XLogP2.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
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
(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
(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
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 14653517
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
CID 101114146
(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,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
CID 177476306
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate
CID 156582916
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO.
What is the InChIKey of [(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?
The InChIKey is SSEWIUPYEWEJEH-BORIEPGUSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(24)27-13-19(2)17-5-4-15-10-16-11-21(15,8-9-22(16,26)12-23)20(17,3)7-6-18(19)25/h15-18,23,25-26H,4-13H2,1-3H3/t15-,16+,17-,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.53 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).