(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one

C11H14O4 — CID 11063696

IUPAC(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
SMILESC=C1C(=O)O[C@@H]2O[C@@H](OC)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O4/c1-5-6-3-4-7-8(6)11(14-9(5)12)15-10(7)13-2/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8+,10-,11-/m1/s1
InChIKeyBQKYCWBNMSAUDZ-DBPGGULWSA-N
MW210.23 g/mol
LogP1.07
Rot. Bonds1

About (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one

(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one (PubChem CID 11063696) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one.

Molecular Properties

Compound Name(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
PubChem CID11063696
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
SMILESC=C1C(=O)O[C@@H]2O[C@@H](OC)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O4/c1-5-6-3-4-7-8(6)11(14-9(5)12)15-10(7)13-2/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8+,10-,11-/m1/s1
InChIKeyBQKYCWBNMSAUDZ-DBPGGULWSA-N
XLogP1.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916446
methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916506
[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
CID 11322357
ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate
CID 10890456
(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
CID 10959004
(1S,3R,4R,7S,8S,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
CID 11035453
methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11195476
Methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652223
Methyl 3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 21184236
methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 57130574
methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 58668018

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The IUPAC name of (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one (CID 11063696) is (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one.
What is the SMILES notation for (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The canonical SMILES for (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one is C=C1C(=O)O[C@@H]2O[C@@H](OC)[C@@H]3CC[C@H]1[C@H]23.
What is the InChIKey of (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The InChIKey is BQKYCWBNMSAUDZ-DBPGGULWSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-6-3-4-7-8(6)11(14-9(5)12)15-10(7)13-2/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8+,10-,11-/m1/s1.
What are the key properties of (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one has a molecular weight of 210.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one is sourced from PubChem (CID 11063696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).