(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one

C26H30O3 — CID 147761620

IUPAC(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one
SMILESC=C1O[C@@]23C[C@H](C)C(C)=C[C@]2(C)/C=C(C)\C=C/CC/C=C2/C=CC(=C1C3=O)OC2
InChIInChI=1S/C26H30O3/c1-17-9-7-6-8-10-21-11-12-22(28-16-21)23-20(4)29-26(24(23)27)15-19(3)18(2)14-25(26,5)13-17/h7,9-14,19H,4,6,8,15-16H2,1-3,5H3/b9-7-,17-13-,21-10-,23-22?/t19-,25-,26+/m0/s1
InChIKeyHEENSDFOOKVLHC-YOQAJKHASA-N
MW390.52 g/mol
LogP5.89
Rot. Bonds

About (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one

(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one (PubChem CID 147761620) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one.

Molecular Properties

Compound Name(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one
PubChem CID147761620
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one
SMILESC=C1O[C@@]23C[C@H](C)C(C)=C[C@]2(C)/C=C(C)\C=C/CC/C=C2/C=CC(=C1C3=O)OC2
InChIInChI=1S/C26H30O3/c1-17-9-7-6-8-10-21-11-12-22(28-16-21)23-20(4)29-26(24(23)27)15-19(3)18(2)14-25(26,5)13-17/h7,9-14,19H,4,6,8,15-16H2,1-3,5H3/b9-7-,17-13-,21-10-,23-22?/t19-,25-,26+/m0/s1
InChIKeyHEENSDFOOKVLHC-YOQAJKHASA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one?
The IUPAC name of (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one (CID 147761620) is (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one.
What is the SMILES notation for (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one?
The canonical SMILES for (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one is C=C1O[C@@]23C[C@H](C)C(C)=C[C@]2(C)/C=C(C)\C=C/CC/C=C2/C=CC(=C1C3=O)OC2.
What is the InChIKey of (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one?
The InChIKey is HEENSDFOOKVLHC-YOQAJKHASA-N. The full InChI is InChI=1S/C26H30O3/c1-17-9-7-6-8-10-21-11-12-22(28-16-21)23-20(4)29-26(24(23)27)15-19(3)18(2)14-25(26,5)13-17/h7,9-14,19H,4,6,8,15-16H2,1-3,5H3/b9-7-,17-13-,21-10-,23-22?/t19-,25-,26+/m0/s1.
What are the key properties of (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one?
(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one has a molecular weight of 390.52 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-3-methylidene-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaen-23-one is sourced from PubChem (CID 147761620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).