(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one

C28H42O3 — CID 88877148

IUPAC(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one
SMILESC=CCC1(CC=C)C(=O)CCC2(C)/C1=C\CC[C@@H]1CCC3(OCCO3)C1(C)CC[C@H]2C
InChIInChI=1S/C28H42O3/c1-6-14-27(15-7-2)23-10-8-9-22-12-18-28(30-19-20-31-28)26(22,5)17-11-21(3)25(23,4)16-13-24(27)29/h6-7,10,21-22H,1-2,8-9,11-20H2,3-5H3/b23-10+/t21-,22-,25?,26?/m1/s1
InChIKeyABHMIHPYOMNNMP-OYRLFHHQSA-N
MW426.64 g/mol
LogP6.79
Rot. Bonds4

About (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one

(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one (PubChem CID 88877148) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one.

Molecular Properties

Compound Name(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one
PubChem CID88877148
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one
SMILESC=CCC1(CC=C)C(=O)CCC2(C)/C1=C\CC[C@@H]1CCC3(OCCO3)C1(C)CC[C@H]2C
InChIInChI=1S/C28H42O3/c1-6-14-27(15-7-2)23-10-8-9-22-12-18-28(30-19-20-31-28)26(22,5)17-11-21(3)25(23,4)16-13-24(27)29/h6-7,10,21-22H,1-2,8-9,11-20H2,3-5H3/b23-10+/t21-,22-,25?,26?/m1/s1
InChIKeyABHMIHPYOMNNMP-OYRLFHHQSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one?
The IUPAC name of (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one (CID 88877148) is (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one.
What is the SMILES notation for (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one?
The canonical SMILES for (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one is C=CCC1(CC=C)C(=O)CCC2(C)/C1=C\CC[C@@H]1CCC3(OCCO3)C1(C)CC[C@H]2C.
What is the InChIKey of (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one?
The InChIKey is ABHMIHPYOMNNMP-OYRLFHHQSA-N. The full InChI is InChI=1S/C28H42O3/c1-6-14-27(15-7-2)23-10-8-9-22-12-18-28(30-19-20-31-28)26(22,5)17-11-21(3)25(23,4)16-13-24(27)29/h6-7,10,21-22H,1-2,8-9,11-20H2,3-5H3/b23-10+/t21-,22-,25?,26?/m1/s1.
What are the key properties of (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one?
(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one has a molecular weight of 426.64 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one is sourced from PubChem (CID 88877148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).