[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate

C16H20O4 — CID 100895939

IUPAC[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2[C@H]3C4C5[C@@H]2[C@@H]5C([C@H]43)[C@@H]1COC(C)=O
InChIInChI=1S/C16H20O4/c1-5(17)19-3-7-8(4-20-6(2)18)10-13-11-9(7)12-14(10)16(12)15(11)13/h7-16H,3-4H2,1-2H3/t7-,8+,9?,10?,11-,12+,13-,14-,15?,16?/m0/s1
InChIKeyAHCRTLMRMORPHT-UXJIQJKDSA-N
MW276.33 g/mol
LogP1.34
Rot. Bonds4

About [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate

[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate (PubChem CID 100895939) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
PubChem CID100895939
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2[C@H]3C4C5[C@@H]2[C@@H]5C([C@H]43)[C@@H]1COC(C)=O
InChIInChI=1S/C16H20O4/c1-5(17)19-3-7-8(4-20-6(2)18)10-13-11-9(7)12-14(10)16(12)15(11)13/h7-16H,3-4H2,1-2H3/t7-,8+,9?,10?,11-,12+,13-,14-,15?,16?/m0/s1
InChIKeyAHCRTLMRMORPHT-UXJIQJKDSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate with MolForge

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Related Compounds

cyclopropylmethyl acetate
CID 538333
[(1R,2R,3R,4R,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 125032825
[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 98114276
[(1R,2R,5S,6R)-2-acetyloxy-3-oxabicyclo[3.1.0]hexan-6-yl]methyl acetate
CID 101060819
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
2-[(1R,4R,5S)-5-(acetyloxymethyl)-4-methylcyclopent-2-en-1-yl]acetic acid
CID 102302499
azetidin-3-ylmethyl acetate
CID 66592470
[(2Z,4E,6Z,8E)-cyclonona-2,4,6,8-tetraen-1-yl]methyl acetate
CID 121011443
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
(2-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)methyl acetate
CID 58434810
[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate
CID 98162364

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate?
The IUPAC name of [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate (CID 100895939) is [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate.
What is the SMILES notation for [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate?
The canonical SMILES for [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate is CC(=O)OC[C@@H]1C2[C@H]3C4C5[C@@H]2[C@@H]5C([C@H]43)[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate?
The InChIKey is AHCRTLMRMORPHT-UXJIQJKDSA-N. The full InChI is InChI=1S/C16H20O4/c1-5(17)19-3-7-8(4-20-6(2)18)10-13-11-9(7)12-14(10)16(12)15(11)13/h7-16H,3-4H2,1-2H3/t7-,8+,9?,10?,11-,12+,13-,14-,15?,16?/m0/s1.
What are the key properties of [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate?
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate has a molecular weight of 276.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate is sourced from PubChem (CID 100895939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).