(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one

C21H34O3 — CID 95565434

IUPAC(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one
SMILESCC1(CCC[C@H]2CC[C@@H]3C(C)(C)C[C@@]4(C)CCC(=O)[C@@]234)OCCO1
InChIInChI=1S/C21H34O3/c1-18(2)14-19(3)11-9-17(22)21(19)15(7-8-16(18)21)6-5-10-20(4)23-12-13-24-20/h15-16H,5-14H2,1-4H3/t15-,16+,19+,21+/m0/s1
InChIKeyNTWYFVKRZLBGAR-VXIWKAIFSA-N
MW334.50 g/mol
LogP4.73
Rot. Bonds4

About (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one

(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 95565434) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one
PubChem CID95565434
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one
SMILESCC1(CCC[C@H]2CC[C@@H]3C(C)(C)C[C@@]4(C)CCC(=O)[C@@]234)OCCO1
InChIInChI=1S/C21H34O3/c1-18(2)14-19(3)11-9-17(22)21(19)15(7-8-16(18)21)6-5-10-20(4)23-12-13-24-20/h15-16H,5-14H2,1-4H3/t15-,16+,19+,21+/m0/s1
InChIKeyNTWYFVKRZLBGAR-VXIWKAIFSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Related Compounds

(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 154719981
(1'R,4'R,9'R,12'S)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 168336315
Tricyclo[6.3.0.0(2,6)]undecan-10-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560622
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-
CID 560626
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,11-dimethyl-
CID 560628
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxy ethoxy)methoxy]-5-methyl-
CID 560630

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one (CID 95565434) is (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one is CC1(CCC[C@H]2CC[C@@H]3C(C)(C)C[C@@]4(C)CCC(=O)[C@@]234)OCCO1.
What is the InChIKey of (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is NTWYFVKRZLBGAR-VXIWKAIFSA-N. The full InChI is InChI=1S/C21H34O3/c1-18(2)14-19(3)11-9-17(22)21(19)15(7-8-16(18)21)6-5-10-20(4)23-12-13-24-20/h15-16H,5-14H2,1-4H3/t15-,16+,19+,21+/m0/s1.
What are the key properties of (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one?
(1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 334.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R,11S)-5,7,7-trimethyl-11-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]tricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 95565434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).