[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

C22H30O6 — CID 162858820

IUPAC[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22-/m1/s1
InChIKeyXOKJELIQVHCONO-YTGQOOLISA-N
MW390.48 g/mol
LogP1.98
Rot. Bonds1

About [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (PubChem CID 162858820) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID162858820
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22-/m1/s1
InChIKeyXOKJELIQVHCONO-YTGQOOLISA-N
XLogP1.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170
(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 11726283
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
[(1S,2S,3R,5R,8S,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70698031
[(1S,2S,3R,5S,8R,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 177449385
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
CID 90680845

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (CID 162858820) is [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The InChIKey is XOKJELIQVHCONO-YTGQOOLISA-N. The full InChI is InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22-/m1/s1.
What are the key properties of [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is sourced from PubChem (CID 162858820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).