(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

C26H38O5 — CID 126550261

IUPAC(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)=CCC12C[C@H]3C(C)(C)C(C(C)(C)O)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O
InChIInChI=1S/C26H38O5/c1-14(2)9-10-25-12-18-23(5,6)17(24(7,8)31)13-26(18,22(25)30)21(29)19(20(25)28)16(27)11-15(3)4/h9,15,17-18,28,31H,10-13H2,1-8H3/t17?,18-,25?,26+/m0/s1
InChIKeyRWAROQISUZNVLC-RIUCRCNJSA-N
MW430.59 g/mol
LogP4.73
Rot. Bonds6

About (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (PubChem CID 126550261) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.

Molecular Properties

Compound Name(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
PubChem CID126550261
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)=CCC12C[C@H]3C(C)(C)C(C(C)(C)O)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O
InChIInChI=1S/C26H38O5/c1-14(2)9-10-25-12-18-23(5,6)17(24(7,8)31)13-26(18,22(25)30)21(29)19(20(25)28)16(27)11-15(3)4/h9,15,17-18,28,31H,10-13H2,1-8H3/t17?,18-,25?,26+/m0/s1
InChIKeyRWAROQISUZNVLC-RIUCRCNJSA-N
XLogP4.73
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The IUPAC name of (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (CID 126550261) is (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.
What is the SMILES notation for (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The canonical SMILES for (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is CC(C)=CCC12C[C@H]3C(C)(C)C(C(C)(C)O)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O.
What is the InChIKey of (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The InChIKey is RWAROQISUZNVLC-RIUCRCNJSA-N. The full InChI is InChI=1S/C26H38O5/c1-14(2)9-10-25-12-18-23(5,6)17(24(7,8)31)13-26(18,22(25)30)21(29)19(20(25)28)16(27)11-15(3)4/h9,15,17-18,28,31H,10-13H2,1-8H3/t17?,18-,25?,26+/m0/s1.
What are the key properties of (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione has a molecular weight of 430.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is sourced from PubChem (CID 126550261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).