(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione

C20H24O5 — CID 25015150

IUPAC(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@H]4O[C@@]4(C)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1
InChIKeyGKZBZZYALRNEFE-IWCRVHLMSA-N
MW344.41 g/mol
LogP3.00
Rot. Bonds

About (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione

(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione (PubChem CID 25015150) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione.

Molecular Properties

Compound Name(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione
PubChem CID25015150
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@H]4O[C@@]4(C)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1
InChIKeyGKZBZZYALRNEFE-IWCRVHLMSA-N
XLogP3.00
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione?
The IUPAC name of (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione (CID 25015150) is (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione.
What is the SMILES notation for (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione?
The canonical SMILES for (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione is C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@H]4O[C@@]4(C)CC[C@H]12)C(=O)O3.
What is the InChIKey of (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione?
The InChIKey is GKZBZZYALRNEFE-IWCRVHLMSA-N. The full InChI is InChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1.
What are the key properties of (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione?
(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione has a molecular weight of 344.41 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione is sourced from PubChem (CID 25015150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).