(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one

C20H34O3 — CID 24786863

IUPAC(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
SMILESC=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2OCCO2)CC1=O
InChIInChI=1S/C20H34O3/c1-14(2)5-6-16(4)18-9-7-15(3)17(13-19(18)21)8-10-20-22-11-12-23-20/h15-18,20H,1,5-13H2,2-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyGNVTUWKJQHOXCC-XDNAFOTISA-N
MW322.49 g/mol
LogP4.75
Rot. Bonds7

About (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one

(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one (PubChem CID 24786863) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
PubChem CID24786863
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
SMILESC=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2OCCO2)CC1=O
InChIInChI=1S/C20H34O3/c1-14(2)5-6-16(4)18-9-7-15(3)17(13-19(18)21)8-10-20-22-11-12-23-20/h15-18,20H,1,5-13H2,2-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyGNVTUWKJQHOXCC-XDNAFOTISA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The IUPAC name of (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one (CID 24786863) is (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one.
What is the SMILES notation for (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The canonical SMILES for (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one is C=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2OCCO2)CC1=O.
What is the InChIKey of (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The InChIKey is GNVTUWKJQHOXCC-XDNAFOTISA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)5-6-16(4)18-9-7-15(3)17(13-19(18)21)8-10-20-22-11-12-23-20/h15-18,20H,1,5-13H2,2-4H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one has a molecular weight of 322.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one is sourced from PubChem (CID 24786863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).