(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one

C18H28O3 — CID 162844429

IUPAC(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@]1(C)COC(C)(C)O1)C2
InChIInChI=1S/C18H28O3/c1-12-8-15(19)9-13(2)18(12)7-6-14(10-18)17(5)11-20-16(3,4)21-17/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-,17-,18-/m1/s1
InChIKeyMHKGRXHGSXALIB-DTTOXWODSA-N
MW292.42 g/mol
LogP3.87
Rot. Bonds1

About (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one

(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one (PubChem CID 162844429) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
PubChem CID162844429
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@]1(C)COC(C)(C)O1)C2
InChIInChI=1S/C18H28O3/c1-12-8-15(19)9-13(2)18(12)7-6-14(10-18)17(5)11-20-16(3,4)21-17/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-,17-,18-/m1/s1
InChIKeyMHKGRXHGSXALIB-DTTOXWODSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3beta,3Abeta,7beta)-(+/-)-6,6-ethylenedioxy-3,8,8-trimethyl-2,3,3a,4,5,6,7,8-octahydro-3a,7-methanoazulen-2-one
CID 11277018
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 53348455
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(1'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.1.01,5]undec-4-ene]-3'-one
CID 134831101

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one?
The IUPAC name of (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one (CID 162844429) is (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one?
The canonical SMILES for (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one is CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@]1(C)COC(C)(C)O1)C2.
What is the InChIKey of (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one?
The InChIKey is MHKGRXHGSXALIB-DTTOXWODSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-8-15(19)9-13(2)18(12)7-6-14(10-18)17(5)11-20-16(3,4)21-17/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-,17-,18-/m1/s1.
What are the key properties of (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one?
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one has a molecular weight of 292.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 162844429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).