2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate

C26H36O5 — CID 162944938

IUPAC2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate
SMILESCO[C@@]12COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]31)[C@@H](C=COC(=O)C=C(C)C)c1cc(C)oc12
InChIInChI=1S/C26H36O5/c1-16(2)12-22(27)29-11-9-19-18-13-17(3)31-23(18)26(28-7)15-30-24(4,5)20-8-10-25(19,6)14-21(20)26/h9,11-13,19-21H,8,10,14-15H2,1-7H3/t19-,20+,21-,25-,26-/m0/s1
InChIKeyMQLDUXIMSMUVOZ-SQDCTEAMSA-N
MW428.57 g/mol
LogP5.78
Rot. Bonds4

About 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate

2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate (PubChem CID 162944938) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate
PubChem CID162944938
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate
SMILESCO[C@@]12COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]31)[C@@H](C=COC(=O)C=C(C)C)c1cc(C)oc12
InChIInChI=1S/C26H36O5/c1-16(2)12-22(27)29-11-9-19-18-13-17(3)31-23(18)26(28-7)15-30-24(4,5)20-8-10-25(19,6)14-21(20)26/h9,11-13,19-21H,8,10,14-15H2,1-7H3/t19-,20+,21-,25-,26-/m0/s1
InChIKeyMQLDUXIMSMUVOZ-SQDCTEAMSA-N
XLogP5.78
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate?
The IUPAC name of 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate (CID 162944938) is 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate?
The canonical SMILES for 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate is CO[C@@]12COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]31)[C@@H](C=COC(=O)C=C(C)C)c1cc(C)oc12.
What is the InChIKey of 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate?
The InChIKey is MQLDUXIMSMUVOZ-SQDCTEAMSA-N. The full InChI is InChI=1S/C26H36O5/c1-16(2)12-22(27)29-11-9-19-18-13-17(3)31-23(18)26(28-7)15-30-24(4,5)20-8-10-25(19,6)14-21(20)26/h9,11-13,19-21H,8,10,14-15H2,1-7H3/t19-,20+,21-,25-,26-/m0/s1.
What are the key properties of 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate?
2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate has a molecular weight of 428.57 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate is sourced from PubChem (CID 162944938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).