(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one

C21H24O3 — CID 43912854

IUPAC(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one
SMILESCC1CCC[C@@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1
InChIInChI=1S/C21H24O3/c1-13-4-3-8-21(12-13)9-7-14-10-17-15-5-2-6-16(15)20(22)23-19(17)11-18(14)24-21/h10-11,13H,2-9,12H2,1H3/t13?,21-/m1/s1
InChIKeyODZKOGJLVWIJHF-QUXALOBESA-N
MW324.42 g/mol
LogP4.56
Rot. Bonds

About (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one

(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one (PubChem CID 43912854) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one.

Molecular Properties

Compound Name(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one
PubChem CID43912854
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one
SMILESCC1CCC[C@@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1
InChIInChI=1S/C21H24O3/c1-13-4-3-8-21(12-13)9-7-14-10-17-15-5-2-6-16(15)20(22)23-19(17)11-18(14)24-21/h10-11,13H,2-9,12H2,1H3/t13?,21-/m1/s1
InChIKeyODZKOGJLVWIJHF-QUXALOBESA-N
XLogP4.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one?
The IUPAC name of (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one (CID 43912854) is (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one.
What is the SMILES notation for (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one?
The canonical SMILES for (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one is CC1CCC[C@@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1.
What is the InChIKey of (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one?
The InChIKey is ODZKOGJLVWIJHF-QUXALOBESA-N. The full InChI is InChI=1S/C21H24O3/c1-13-4-3-8-21(12-13)9-7-14-10-17-15-5-2-6-16(15)20(22)23-19(17)11-18(14)24-21/h10-11,13H,2-9,12H2,1H3/t13?,21-/m1/s1.
What are the key properties of (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one?
(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one has a molecular weight of 324.42 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one is sourced from PubChem (CID 43912854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).