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

C16H22O3 — CID 10849079

IUPAC(1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESCCCC1=C[C@H]2[C@@H](C1=O)[C@@H]1C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C16H22O3/c1-3-4-10-9-11-12(13(10)17)14-15(11,2)5-6-16(14)18-7-8-19-16/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14-,15+/m0/s1
InChIKeyAMQBDYBWRCXOTI-NZBPQXDJSA-N
MW262.35 g/mol
LogP2.70
Rot. Bonds2

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

(1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (PubChem CID 10849079) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[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)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
PubChem CID10849079
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESCCCC1=C[C@H]2[C@@H](C1=O)[C@@H]1C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C16H22O3/c1-3-4-10-9-11-12(13(10)17)14-15(11,2)5-6-16(14)18-7-8-19-16/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14-,15+/m0/s1
InChIKeyAMQBDYBWRCXOTI-NZBPQXDJSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
(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'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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[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)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (CID 10849079) is (1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[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)-7'-methyl-4'-propylspiro[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)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is CCCC1=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)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The InChIKey is AMQBDYBWRCXOTI-NZBPQXDJSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-10-9-11-12(13(10)17)14-15(11,2)5-6-16(14)18-7-8-19-16/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
(1'S,2'R,6'S,7'R)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one has a molecular weight of 262.35 g/mol, XLogP of 2.70, 2 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)-7'-methyl-4'-propylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is sourced from PubChem (CID 10849079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).