actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol

C20H32AcO3 — CID 59930677

IUPACactinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol
SMILESCC1=CC[C@H](C(C)C)C2CC(C)C3(O)C=CC(C)(O3)C(O)CC12.[Ac]
InChIInChI=1S/C20H32O3.Ac/c1-12(2)15-7-6-13(3)16-11-18(21)19(5)8-9-20(22,23-19)14(4)10-17(15)16;/h6,8-9,12,14-18,21-22H,7,10-11H2,1-5H3;/t14?,15-,16?,17?,18?,19?,20?;/m1./s1
InChIKeyBBGUNGWXCQRCQA-JDXSIJRTSA-N
MW547.47 g/mol
LogP3.67
Rot. Bonds1

About actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol

actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol (PubChem CID 59930677) has the molecular formula C20H32AcO3 and a molecular weight of 547.47 g/mol. Its IUPAC name is actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol.

Molecular Properties

Compound Nameactinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol
PubChem CID59930677
Molecular FormulaC20H32AcO3
Molecular Weight547.47 g/mol
Exact Mass547.26
IUPAC Nameactinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol
SMILESCC1=CC[C@H](C(C)C)C2CC(C)C3(O)C=CC(C)(O3)C(O)CC12.[Ac]
InChIInChI=1S/C20H32O3.Ac/c1-12(2)15-7-6-13(3)16-11-18(21)19(5)8-9-20(22,23-19)14(4)10-17(15)16;/h6,8-9,12,14-18,21-22H,7,10-11H2,1-5H3;/t14?,15-,16?,17?,18?,19?,20?;/m1./s1
InChIKeyBBGUNGWXCQRCQA-JDXSIJRTSA-N
XLogP3.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol?
The IUPAC name of actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol (CID 59930677) is actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol.
What is the SMILES notation for actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol?
The canonical SMILES for actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol is CC1=CC[C@H](C(C)C)C2CC(C)C3(O)C=CC(C)(O3)C(O)CC12.[Ac].
What is the InChIKey of actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol?
The InChIKey is BBGUNGWXCQRCQA-JDXSIJRTSA-N. The full InChI is InChI=1S/C20H32O3.Ac/c1-12(2)15-7-6-13(3)16-11-18(21)19(5)8-9-20(22,23-19)14(4)10-17(15)16;/h6,8-9,12,14-18,21-22H,7,10-11H2,1-5H3;/t14?,15-,16?,17?,18?,19?,20?;/m1./s1.
What are the key properties of actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol?
actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol has a molecular weight of 547.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol is sourced from PubChem (CID 59930677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).