(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]

C21H34O2 — CID 129182321

IUPAC(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]
SMILESC=C1CCC2[C@]3(C)COC4(CCCC4)O[C@@H]3CC[C@@]2(C)[C@@H]1CC
InChIInChI=1S/C21H34O2/c1-5-16-15(2)8-9-17-19(16,3)13-10-18-20(17,4)14-22-21(23-18)11-6-7-12-21/h16-18H,2,5-14H2,1,3-4H3/t16-,17?,18-,19+,20+/m1/s1
InChIKeyDSICCIZYEFFTKI-NWJVMNJYSA-N
MW318.50 g/mol
LogP5.47
Rot. Bonds1

About (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]

(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] (PubChem CID 129182321) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane].

Molecular Properties

Compound Name(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]
PubChem CID129182321
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]
SMILESC=C1CCC2[C@]3(C)COC4(CCCC4)O[C@@H]3CC[C@@]2(C)[C@@H]1CC
InChIInChI=1S/C21H34O2/c1-5-16-15(2)8-9-17-19(16,3)13-10-18-20(17,4)14-22-21(23-18)11-6-7-12-21/h16-18H,2,5-14H2,1,3-4H3/t16-,17?,18-,19+,20+/m1/s1
InChIKeyDSICCIZYEFFTKI-NWJVMNJYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]?
The IUPAC name of (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] (CID 129182321) is (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane].
What is the SMILES notation for (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]?
The canonical SMILES for (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] is C=C1CCC2[C@]3(C)COC4(CCCC4)O[C@@H]3CC[C@@]2(C)[C@@H]1CC.
What is the InChIKey of (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]?
The InChIKey is DSICCIZYEFFTKI-NWJVMNJYSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-16-15(2)8-9-17-19(16,3)13-10-18-20(17,4)14-22-21(23-18)11-6-7-12-21/h16-18H,2,5-14H2,1,3-4H3/t16-,17?,18-,19+,20+/m1/s1.
What are the key properties of (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]?
(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] has a molecular weight of 318.50 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane] is sourced from PubChem (CID 129182321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).