(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one

C18H24O4 — CID 102424170

IUPAC(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one
SMILESC/C1=C/C[C@@H]2CC[C@@H]3O[C@]23C(=O)[C@@H]2CC3(CC[C@@H]12)OCCO3
InChIInChI=1S/C18H24O4/c1-11-2-3-12-4-5-15-18(12,22-15)16(19)14-10-17(7-6-13(11)14)20-8-9-21-17/h2,12-15H,3-10H2,1H3/b11-2-/t12-,13+,14-,15+,18-/m1/s1
InChIKeyJVDGGGWZZLQTLK-OAFNYEKYSA-N
MW304.39 g/mol
LogP2.61
Rot. Bonds

About (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one

(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one (PubChem CID 102424170) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one.

Molecular Properties

Compound Name(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one
PubChem CID102424170
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one
SMILESC/C1=C/C[C@@H]2CC[C@@H]3O[C@]23C(=O)[C@@H]2CC3(CC[C@@H]12)OCCO3
InChIInChI=1S/C18H24O4/c1-11-2-3-12-4-5-15-18(12,22-15)16(19)14-10-17(7-6-13(11)14)20-8-9-21-17/h2,12-15H,3-10H2,1H3/b11-2-/t12-,13+,14-,15+,18-/m1/s1
InChIKeyJVDGGGWZZLQTLK-OAFNYEKYSA-N
XLogP2.61
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-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 (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one?
The IUPAC name of (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one (CID 102424170) is (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one.
What is the SMILES notation for (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one?
The canonical SMILES for (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one is C/C1=C/C[C@@H]2CC[C@@H]3O[C@]23C(=O)[C@@H]2CC3(CC[C@@H]12)OCCO3.
What is the InChIKey of (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one?
The InChIKey is JVDGGGWZZLQTLK-OAFNYEKYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-2-3-12-4-5-15-18(12,22-15)16(19)14-10-17(7-6-13(11)14)20-8-9-21-17/h2,12-15H,3-10H2,1H3/b11-2-/t12-,13+,14-,15+,18-/m1/s1.
What are the key properties of (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one?
(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one has a molecular weight of 304.39 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one is sourced from PubChem (CID 102424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).