(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C23H36O3 — CID 45276648

IUPAC(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC(C)=CC[C@@H]1C(=O)[C@H](CC=C(C)C)[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C23H36O3/c1-15(2)7-9-17-19-11-23(25-13-22(5,6)14-26-23)12-20(19)18(21(17)24)10-8-16(3)4/h7-8,17-20H,9-14H2,1-6H3/t17-,18+,19-,20+
InChIKeyOBCZOJWFFCOJNB-FGYAAKKASA-N
MW360.54 g/mol
LogP5.31
Rot. Bonds4

About (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 45276648) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID45276648
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC(C)=CC[C@@H]1C(=O)[C@H](CC=C(C)C)[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C23H36O3/c1-15(2)7-9-17-19-11-23(25-13-22(5,6)14-26-23)12-20(19)18(21(17)24)10-8-16(3)4/h7-8,17-20H,9-14H2,1-6H3/t17-,18+,19-,20+
InChIKeyOBCZOJWFFCOJNB-FGYAAKKASA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one with MolForge

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Related Compounds

(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(1'S,3'aS,6'aR)-5,5-dimethyl-1'-(3-trimethylgermylbut-3-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 135049099
(1R,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
(1'S,5'S,8'S)-5,5-dimethyl-2'-methylidenespiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-6'-one
CID 21587951
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57294220
(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407703
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 88250306
5'-[2-(5',5'-Dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 155035440
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
5,5-Dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11401794
(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 11662689

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 45276648) is (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is CC(C)=CC[C@@H]1C(=O)[C@H](CC=C(C)C)[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3.
What is the InChIKey of (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is OBCZOJWFFCOJNB-FGYAAKKASA-N. The full InChI is InChI=1S/C23H36O3/c1-15(2)7-9-17-19-11-23(25-13-22(5,6)14-26-23)12-20(19)18(21(17)24)10-8-16(3)4/h7-8,17-20H,9-14H2,1-6H3/t17-,18+,19-,20+.
What are the key properties of (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 360.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 45276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).