5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20O3 — CID 75048510

IUPAC5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CCCC2C1OCCO1
InChIInChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3
InChIKeyYHYSTGNOPHIHFJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds1

About 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 75048510) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID75048510
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CCCC2C1OCCO1
InChIInChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3
InChIKeyYHYSTGNOPHIHFJ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

Armatin E
CID 11357545
Aignopsane Ketal
CID 56926297
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone
CID 824547
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 53248001
(1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
CID 53248114
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
CID 11514083

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 75048510) is 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC12CCC(=O)C=C1CCCC2C1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is YHYSTGNOPHIHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 75048510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).