(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

C18H24O4 — CID 10852056

IUPAC(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CC[C@@]3(C1=O)C2=O
InChIInChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18+/m0/s1
InChIKeyJMRRKXATSZWNTM-WQRJOSILSA-N
MW304.39 g/mol
LogP3.01
Rot. Bonds2

About (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (PubChem CID 10852056) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.

Molecular Properties

Compound Name(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
PubChem CID10852056
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CC[C@@]3(C1=O)C2=O
InChIInChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18+/m0/s1
InChIKeyJMRRKXATSZWNTM-WQRJOSILSA-N
XLogP3.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The IUPAC name of (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (CID 10852056) is (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.
What is the SMILES notation for (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The canonical SMILES for (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CC[C@@]3(C1=O)C2=O.
What is the InChIKey of (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The InChIKey is JMRRKXATSZWNTM-WQRJOSILSA-N. The full InChI is InChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18+/m0/s1.
What are the key properties of (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione has a molecular weight of 304.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is sourced from PubChem (CID 10852056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).