[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate

C18H24O8 — CID 163132154

IUPAC[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
SMILESCO[C@H]1OC(=O)[C@]2(C)[C@H](OC(C)=O)[C@]34CC(=O)O[C@@]3(C)CC[C@]4(O)[C@]12C
InChIInChI=1S/C18H24O8/c1-9(19)24-11-15(3)12(21)25-13(23-5)16(15,4)18(22)7-6-14(2)17(11,18)8-10(20)26-14/h11,13,22H,6-8H2,1-5H3/t11-,13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyGNYSLQWVMYNWSW-MUDOUTQQSA-N
MW368.38 g/mol
LogP0.69
Rot. Bonds2

About [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate

[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate (PubChem CID 163132154) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
PubChem CID163132154
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
SMILESCO[C@H]1OC(=O)[C@]2(C)[C@H](OC(C)=O)[C@]34CC(=O)O[C@@]3(C)CC[C@]4(O)[C@]12C
InChIInChI=1S/C18H24O8/c1-9(19)24-11-15(3)12(21)25-13(23-5)16(15,4)18(22)7-6-14(2)17(11,18)8-10(20)26-14/h11,13,22H,6-8H2,1-5H3/t11-,13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyGNYSLQWVMYNWSW-MUDOUTQQSA-N
XLogP0.69
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate (CID 163132154) is [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate is CO[C@H]1OC(=O)[C@]2(C)[C@H](OC(C)=O)[C@]34CC(=O)O[C@@]3(C)CC[C@]4(O)[C@]12C.
What is the InChIKey of [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The InChIKey is GNYSLQWVMYNWSW-MUDOUTQQSA-N. The full InChI is InChI=1S/C18H24O8/c1-9(19)24-11-15(3)12(21)25-13(23-5)16(15,4)18(22)7-6-14(2)17(11,18)8-10(20)26-14/h11,13,22H,6-8H2,1-5H3/t11-,13-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate has a molecular weight of 368.38 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate is sourced from PubChem (CID 163132154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).