(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one

C17H28O5 — CID 134836770

IUPAC(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C[C@@H]1CC(C)C[C@]2(C[C@H](C)C[C@@H]([C@@H](O)C(C)=O)O2)O1
InChIInChI=1S/C17H28O5/c1-10-5-14(7-12(3)18)21-17(8-10)9-11(2)6-15(22-17)16(20)13(4)19/h10-11,14-16,20H,5-9H2,1-4H3/t10?,11-,14+,15+,16+,17+/m1/s1
InChIKeySWTBPCRTTHRGCU-VXQGAPDKSA-N
MW312.41 g/mol
LogP2.24
Rot. Bonds4

About (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one

(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one (PubChem CID 134836770) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
PubChem CID134836770
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C[C@@H]1CC(C)C[C@]2(C[C@H](C)C[C@@H]([C@@H](O)C(C)=O)O2)O1
InChIInChI=1S/C17H28O5/c1-10-5-14(7-12(3)18)21-17(8-10)9-11(2)6-15(22-17)16(20)13(4)19/h10-11,14-16,20H,5-9H2,1-4H3/t10?,11-,14+,15+,16+,17+/m1/s1
InChIKeySWTBPCRTTHRGCU-VXQGAPDKSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one with MolForge

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Related Compounds

Dinemasone A
CID 25141254
methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
CID 71504305
(1R)-1-[(2S,4S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836424
(1R)-1-[(2S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836658
(1R)-1-hydroxy-1-[(2S,4R,8S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]propan-2-one
CID 134836730
(1R)-1-[(2S,4R,6R,10R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836853
(1R)-1-[(2S,4R,6S,8R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836888
(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134855192
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134971286
(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one
CID 135012655
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-5-methyl-3-propan-2-yloxyhexan-2-one
CID 135036904
(4a'S,15'r,18a's)-15'-hydroxytetradecahydrospiro-[[1,3]dioxolane-2,3'-pyrano[2,3-c]oxacyclohexadecine]-5',16'-dione
CID 154926445

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one (CID 134836770) is (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one is CC(=O)C[C@@H]1CC(C)C[C@]2(C[C@H](C)C[C@@H]([C@@H](O)C(C)=O)O2)O1.
What is the InChIKey of (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is SWTBPCRTTHRGCU-VXQGAPDKSA-N. The full InChI is InChI=1S/C17H28O5/c1-10-5-14(7-12(3)18)21-17(8-10)9-11(2)6-15(22-17)16(20)13(4)19/h10-11,14-16,20H,5-9H2,1-4H3/t10?,11-,14+,15+,16+,17+/m1/s1.
What are the key properties of (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one?
(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 134836770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).