[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate

C25H40O4 — CID 91885108

IUPAC[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18-,19+,20+,23-,24+,25-/m1/s1
InChIKeyHGXSLFHBGBEREA-AWOIOYDJSA-N
MW404.59 g/mol
LogP4.63
Rot. Bonds3

About [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate

[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate (PubChem CID 91885108) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
PubChem CID91885108
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18-,19+,20+,23-,24+,25-/m1/s1
InChIKeyHGXSLFHBGBEREA-AWOIOYDJSA-N
XLogP4.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 134577052
(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 101021524
[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
CID 163043375
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163017775
methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 129008954
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate (CID 91885108) is [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O.
What is the InChIKey of [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate?
The InChIKey is HGXSLFHBGBEREA-AWOIOYDJSA-N. The full InChI is InChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18-,19+,20+,23-,24+,25-/m1/s1.
What are the key properties of [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate?
[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 91885108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).