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

C22H24O7 — CID 72705257

IUPAC[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate
SMILESC[C@@]12COC(=O)[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@]13CC(=O)O[C@@]1(C)CC[C@]23O
InChIInChI=1S/C22H24O7/c1-18-12-27-17(25)20(18,3)16(28-15(24)13-7-5-4-6-8-13)21-11-14(23)29-19(21,2)9-10-22(18,21)26/h4-8,16,26H,9-12H2,1-3H3/t16-,18-,19+,20+,21-,22+/m1/s1
InChIKeyWMVVVAYHDYFDNY-JNPZDDRKSA-N
MW400.43 g/mol
LogP2.01
Rot. Bonds2

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

[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate (PubChem CID 72705257) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate
PubChem CID72705257
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate
SMILESC[C@@]12COC(=O)[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@]13CC(=O)O[C@@]1(C)CC[C@]23O
InChIInChI=1S/C22H24O7/c1-18-12-27-17(25)20(18,3)16(28-15(24)13-7-5-4-6-8-13)21-11-14(23)29-19(21,2)9-10-22(18,21)26/h4-8,16,26H,9-12H2,1-3H3/t16-,18-,19+,20+,21-,22+/m1/s1
InChIKeyWMVVVAYHDYFDNY-JNPZDDRKSA-N
XLogP2.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate (CID 72705257) is [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate is C[C@@]12COC(=O)[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@]13CC(=O)O[C@@]1(C)CC[C@]23O.
What is the InChIKey of [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate?
The InChIKey is WMVVVAYHDYFDNY-JNPZDDRKSA-N. The full InChI is InChI=1S/C22H24O7/c1-18-12-27-17(25)20(18,3)16(28-15(24)13-7-5-4-6-8-13)21-11-14(23)29-19(21,2)9-10-22(18,21)26/h4-8,16,26H,9-12H2,1-3H3/t16-,18-,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate?
[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate has a molecular weight of 400.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate is sourced from PubChem (CID 72705257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).