(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one

C17H24O5 — CID 101216576

IUPAC(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one
SMILESCOC1(OC)C(=O)C2C3C4CCC[C@@H]4[C@@H]1C23C1(C)OCCO1
InChIInChI=1S/C17H24O5/c1-15(21-7-8-22-15)16-11-9-5-4-6-10(9)13(16)17(19-2,20-3)14(18)12(11)16/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13+,16?/m0/s1
InChIKeyYBBSHFVKDDBKCB-DIPXMCQWSA-N
MW308.37 g/mol
LogP1.60
Rot. Bonds3

About (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one

(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one (PubChem CID 101216576) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one.

Molecular Properties

Compound Name(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one
PubChem CID101216576
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one
SMILESCOC1(OC)C(=O)C2C3C4CCC[C@@H]4[C@@H]1C23C1(C)OCCO1
InChIInChI=1S/C17H24O5/c1-15(21-7-8-22-15)16-11-9-5-4-6-10(9)13(16)17(19-2,20-3)14(18)12(11)16/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13+,16?/m0/s1
InChIKeyYBBSHFVKDDBKCB-DIPXMCQWSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 11220560
(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 10946773
[(1'R,3'S,4S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 49788464
ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate
CID 10585998
(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
CID 11118878
(1S,2S,3R,4R,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 15971575
ethyl (1'R,2'S,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate
CID 22953291
(1'R,3'R,4'S,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
CID 23230036
(1'S,3'S,7'R,8'S)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
CID 101702297
[(2'S,3'R,4S,4'S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 102046094

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The IUPAC name of (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one (CID 101216576) is (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one.
What is the SMILES notation for (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The canonical SMILES for (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one is COC1(OC)C(=O)C2C3C4CCC[C@@H]4[C@@H]1C23C1(C)OCCO1.
What is the InChIKey of (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The InChIKey is YBBSHFVKDDBKCB-DIPXMCQWSA-N. The full InChI is InChI=1S/C17H24O5/c1-15(21-7-8-22-15)16-11-9-5-4-6-10(9)13(16)17(19-2,20-3)14(18)12(11)16/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13+,16?/m0/s1.
What are the key properties of (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one?
(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one has a molecular weight of 308.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one is sourced from PubChem (CID 101216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).