(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

C17H26O3 — CID 127054619

IUPAC(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)C=CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h4,7,12,14-15H,5-6,8-11H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyASUINOWCLUFUJX-RVSPLBMKSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds2

About (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 127054619) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
PubChem CID127054619
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)C=CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h4,7,12,14-15H,5-6,8-11H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyASUINOWCLUFUJX-RVSPLBMKSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aignopsane Ketal
CID 56926297
3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone
CID 824547
(1'R,4'aR,8'aR)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 11011327
(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
CID 11514083
(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 11832759
(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14315381
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(4aS,5R,7R,8S,8aR)-8-(1,3-Dioxolan-2-yl)-\ 7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one
CID 90956463
(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 122367676
2-(((1S,4aS,8aR)-5,5,8a-trimethyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)methyl)-1,3-dioxolane
CID 127054633
(1R,4aR,5R,8aS)-1-((1,3-dioxolan-2-yl)methyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one
CID 127054634
3-[2-(1,3-Dioxolan-2-yl)]-ethyl-bicyclo[2.2.2]oct-5-en-2-on
CID 129646722

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (CID 127054619) is (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is CC1(C)C=CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is ASUINOWCLUFUJX-RVSPLBMKSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h4,7,12,14-15H,5-6,8-11H2,1-3H3/t12-,14-,17+/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).