[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate

C17H28O5 — CID 177398832

IUPAC[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C(C(C)C)CC[C@@]2(C)O[C@@H]2C[C@@H](O)[C@]2(C)O[C@@H]12
InChIInChI=1S/C17H28O5/c1-9(2)11-6-7-16(4)13(21-16)8-12(19)17(5)15(22-17)14(11)20-10(3)18/h9,11-15,19H,6-8H2,1-5H3/t11?,12-,13-,14-,15+,16-,17+/m1/s1
InChIKeyWWNRYMZXEMGUKG-YMSDJIDRSA-N
MW312.41 g/mol
LogP2.05
Rot. Bonds2

About [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate

[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate (PubChem CID 177398832) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
PubChem CID177398832
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C(C(C)C)CC[C@@]2(C)O[C@@H]2C[C@@H](O)[C@]2(C)O[C@@H]12
InChIInChI=1S/C17H28O5/c1-9(2)11-6-7-16(4)13(21-16)8-12(19)17(5)15(22-17)14(11)20-10(3)18/h9,11-15,19H,6-8H2,1-5H3/t11?,12-,13-,14-,15+,16-,17+/m1/s1
InChIKeyWWNRYMZXEMGUKG-YMSDJIDRSA-N
XLogP2.05
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate with MolForge

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Related Compounds

[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
CID 11210845
1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone
CID 15511534
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 46212698
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059523
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate?
The IUPAC name of [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate (CID 177398832) is [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate.
What is the SMILES notation for [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate?
The canonical SMILES for [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate is CC(=O)O[C@@H]1C(C(C)C)CC[C@@]2(C)O[C@@H]2C[C@@H](O)[C@]2(C)O[C@@H]12.
What is the InChIKey of [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate?
The InChIKey is WWNRYMZXEMGUKG-YMSDJIDRSA-N. The full InChI is InChI=1S/C17H28O5/c1-9(2)11-6-7-16(4)13(21-16)8-12(19)17(5)15(22-17)14(11)20-10(3)18/h9,11-15,19H,6-8H2,1-5H3/t11?,12-,13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate?
[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate is sourced from PubChem (CID 177398832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).