(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one

C17H24O3 — CID 10636199

IUPAC(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESCC(C)(C)C1=C[C@H]2[C@@H](C1=O)[C@@H]1C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C17H24O3/c1-15(2,3)11-9-10-12(13(11)18)14-16(10,4)5-6-17(14)19-7-8-20-17/h9-10,12,14H,5-8H2,1-4H3/t10-,12-,14-,16+/m0/s1
InChIKeyOSCBPPIAMBMXQR-YLUJIRGKSA-N
MW276.38 g/mol
LogP2.95
Rot. Bonds

About (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one

(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (PubChem CID 10636199) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
PubChem CID10636199
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESCC(C)(C)C1=C[C@H]2[C@@H](C1=O)[C@@H]1C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C17H24O3/c1-15(2,3)11-9-10-12(13(11)18)14-16(10,4)5-6-17(14)19-7-8-20-17/h9-10,12,14H,5-8H2,1-4H3/t10-,12-,14-,16+/m0/s1
InChIKeyOSCBPPIAMBMXQR-YLUJIRGKSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one with MolForge

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Related Compounds

(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
CID 53348457
(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
CID 5314069
(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one
CID 121360146
(1'R,2'R,6'R,7'R)-4'-trimethylsilylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10516747
(1'R,2'R,6'R,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10560199
(1'R,2'R,6'R,7'R)-4'-trimethylsilylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10588689
(1'R,2'R,6'R,7'R)-spiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10608343
(1'R,2'S,6'R,7'S)-4'-tert-butyl-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10612515
(1'S,2'R,6'S,7'R)-4',5',7'-trimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10634291
(1'R,2'S,6'R,7'S)-1'-methyl-4'-propylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10682920
(1'S,2'R,6'R,7'R)-7'-methyl-4'-trimethylsilylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10780015

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The IUPAC name of (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (CID 10636199) is (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one.
What is the SMILES notation for (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The canonical SMILES for (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is CC(C)(C)C1=C[C@H]2[C@@H](C1=O)[C@@H]1C3(CC[C@@]12C)OCCO3.
What is the InChIKey of (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The InChIKey is OSCBPPIAMBMXQR-YLUJIRGKSA-N. The full InChI is InChI=1S/C17H24O3/c1-15(2,3)11-9-10-12(13(11)18)14-16(10,4)5-6-17(14)19-7-8-20-17/h9-10,12,14H,5-8H2,1-4H3/t10-,12-,14-,16+/m0/s1.
What are the key properties of (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
(1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one has a molecular weight of 276.38 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,6'S,7'R)-4'-tert-butyl-7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is sourced from PubChem (CID 10636199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).