[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate

C18H30O4 — CID 23642987

IUPAC[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C2(CC[C@H]3C(C)(C)CCC[C@@]31C)OCCO2
InChIInChI=1S/C18H30O4/c1-13(19)20-12-15-17(4)8-5-7-16(2,3)14(17)6-9-18(15)21-10-11-22-18/h14-15H,5-12H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyKFSIPVZMOWIMBF-UXLLHSPISA-N
MW310.43 g/mol
LogP3.54
Rot. Bonds2

About [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate

[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate (PubChem CID 23642987) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate.

Molecular Properties

Compound Name[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
PubChem CID23642987
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C2(CC[C@H]3C(C)(C)CCC[C@@]31C)OCCO2
InChIInChI=1S/C18H30O4/c1-13(19)20-12-15-17(4)8-5-7-16(2,3)14(17)6-9-18(15)21-10-11-22-18/h14-15H,5-12H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyKFSIPVZMOWIMBF-UXLLHSPISA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate with MolForge

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Related Compounds

2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
CID 57374739
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
CID 14465593
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
CID 78292129

Frequently Asked Questions

What is the IUPAC name of [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate?
The IUPAC name of [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate (CID 23642987) is [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate.
What is the SMILES notation for [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate?
The canonical SMILES for [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate is CC(=O)OC[C@H]1C2(CC[C@H]3C(C)(C)CCC[C@@]31C)OCCO2.
What is the InChIKey of [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate?
The InChIKey is KFSIPVZMOWIMBF-UXLLHSPISA-N. The full InChI is InChI=1S/C18H30O4/c1-13(19)20-12-15-17(4)8-5-7-16(2,3)14(17)6-9-18(15)21-10-11-22-18/h14-15H,5-12H2,1-4H3/t14-,15+,17-/m0/s1.
What are the key properties of [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate?
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate has a molecular weight of 310.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate is sourced from PubChem (CID 23642987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).