(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione

C25H28O4 — CID 139589770

IUPAC(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
SMILESC=C1[C@@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]21)C3
InChIInChI=1S/C25H28O4/c1-13-17-18-23(5)8-7-16(26)21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,10,15,17-18H,1,6,9,11-12H2,2-5H3/t15-,17-,18-,22+,23-,24-,25-/m0/s1
InChIKeyARYKIJCLHMOALX-GIZQAJFUSA-N
MW392.50 g/mol
LogP3.82
Rot. Bonds

About (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione

(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione (PubChem CID 139589770) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione.

Molecular Properties

Compound Name(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
PubChem CID139589770
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
SMILESC=C1[C@@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]21)C3
InChIInChI=1S/C25H28O4/c1-13-17-18-23(5)8-7-16(26)21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,10,15,17-18H,1,6,9,11-12H2,2-5H3/t15-,17-,18-,22+,23-,24-,25-/m0/s1
InChIKeyARYKIJCLHMOALX-GIZQAJFUSA-N
XLogP3.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione?
The IUPAC name of (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione (CID 139589770) is (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione.
What is the SMILES notation for (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione?
The canonical SMILES for (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione is C=C1[C@@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]21)C3.
What is the InChIKey of (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione?
The InChIKey is ARYKIJCLHMOALX-GIZQAJFUSA-N. The full InChI is InChI=1S/C25H28O4/c1-13-17-18-23(5)8-7-16(26)21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,10,15,17-18H,1,6,9,11-12H2,2-5H3/t15-,17-,18-,22+,23-,24-,25-/m0/s1.
What are the key properties of (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione?
(1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione has a molecular weight of 392.50 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,8R,11S,13S,19S)-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione is sourced from PubChem (CID 139589770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).