(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate

C27H38O8 — CID 163006102

IUPAC(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate
SMILESC=C1C2CC3OC(C)(C)OC4CCC(C)(C)C5C(OC(C)=O)C6(O)OCC45C3C6(C2)C1OC(C)=O
InChIInChI=1S/C27H38O8/c1-13-16-10-17-19-25-12-31-27(30,26(19,11-16)21(13)32-14(2)28)22(33-15(3)29)20(25)23(4,5)9-8-18(25)35-24(6,7)34-17/h16-22,30H,1,8-12H2,2-7H3
InChIKeyICDHTKBXLLBPQJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.11
Rot. Bonds2

About (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate

(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate (PubChem CID 163006102) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate.

Molecular Properties

Compound Name(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate
PubChem CID163006102
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate
SMILESC=C1C2CC3OC(C)(C)OC4CCC(C)(C)C5C(OC(C)=O)C6(O)OCC45C3C6(C2)C1OC(C)=O
InChIInChI=1S/C27H38O8/c1-13-16-10-17-19-25-12-31-27(30,26(19,11-16)21(13)32-14(2)28)22(33-15(3)29)20(25)23(4,5)9-8-18(25)35-24(6,7)34-17/h16-22,30H,1,8-12H2,2-7H3
InChIKeyICDHTKBXLLBPQJ-UHFFFAOYSA-N
XLogP3.11
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-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
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(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
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(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,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13R,15R)-2,15-diacetyloxy-3,6,8-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162869253
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,5S,8R,9R,13R,14S,15R,19S)-19-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7-oxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-yl]oxy]oxan-3-yl] acetate
CID 101199245
[(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

Frequently Asked Questions

What is the IUPAC name of (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate?
The IUPAC name of (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate (CID 163006102) is (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate.
What is the SMILES notation for (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate?
The canonical SMILES for (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate is C=C1C2CC3OC(C)(C)OC4CCC(C)(C)C5C(OC(C)=O)C6(O)OCC45C3C6(C2)C1OC(C)=O.
What is the InChIKey of (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate?
The InChIKey is ICDHTKBXLLBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8/c1-13-16-10-17-19-25-12-31-27(30,26(19,11-16)21(13)32-14(2)28)22(33-15(3)29)20(25)23(4,5)9-8-18(25)35-24(6,7)34-17/h16-22,30H,1,8-12H2,2-7H3.
What are the key properties of (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate?
(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate has a molecular weight of 490.59 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate is sourced from PubChem (CID 163006102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).