[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate

C24H34O7 — CID 101138864

IUPAC[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C/C(C)=C\CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O7/c1-13-8-7-9-14(2)18-10-11-24(6,31-18)22(29-17(5)26)21(28-16(4)25)20-15(3)23(27)30-19(20)12-13/h8,14,18-19,21-22H,7,9-12H2,1-6H3/b13-8-/t14-,18+,19-,21-,22+,24-/m1/s1
InChIKeyQZBVUJFNAUZPBE-DEALNHPHSA-N
MW434.53 g/mol
LogP3.80
Rot. Bonds2

About [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate

[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate (PubChem CID 101138864) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
PubChem CID101138864
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C/C(C)=C\CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O7/c1-13-8-7-9-14(2)18-10-11-24(6,31-18)22(29-17(5)26)21(28-16(4)25)20-15(3)23(27)30-19(20)12-13/h8,14,18-19,21-22H,7,9-12H2,1-6H3/b13-8-/t14-,18+,19-,21-,22+,24-/m1/s1
InChIKeyQZBVUJFNAUZPBE-DEALNHPHSA-N
XLogP3.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate with MolForge

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Related Compounds

(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 162993358
(1S,2R,8R,10E,14S,15R)-2-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 10936554
(1S,2S,3S,10Z,14R,15R)-2-hydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadeca-6,10-diene-5,8-dione
CID 163067656
(1R,2R,3S,6S,7S,10E,14R,15R)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
CID 162991569
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
(1S,2R,8R,10Z,14R,15R)-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.02,14.04,8]octadeca-4,10-dien-6-one
CID 102010168
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
CID 162898610
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
[(1S,5R,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 146033142

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate (CID 101138864) is [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate is CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C/C(C)=C\CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The InChIKey is QZBVUJFNAUZPBE-DEALNHPHSA-N. The full InChI is InChI=1S/C24H34O7/c1-13-8-7-9-14(2)18-10-11-24(6,31-18)22(29-17(5)26)21(28-16(4)25)20-15(3)23(27)30-19(20)12-13/h8,14,18-19,21-22H,7,9-12H2,1-6H3/b13-8-/t14-,18+,19-,21-,22+,24-/m1/s1.
What are the key properties of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate is sourced from PubChem (CID 101138864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).