(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C11H12O2 — CID 130891461

IUPAC(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESC[C@]12O[C@H]3C[C@H]4C(=O)[C@@H]3[C@@H]1C=C[C@H]42
InChIInChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6-,7+,8+,9-,11-/m1/s1
InChIKeyCPNPKQLIWPHUKM-DGQLHWMNSA-N
MW176.21 g/mol
LogP1.16
Rot. Bonds

About (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 130891461) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID130891461
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESC[C@]12O[C@H]3C[C@H]4C(=O)[C@@H]3[C@@H]1C=C[C@H]42
InChIInChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6-,7+,8+,9-,11-/m1/s1
InChIKeyCPNPKQLIWPHUKM-DGQLHWMNSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

9-Oxatetracyclo[5.4.0.0(3,10).0(4,8)]undeca-5-en-2-one
CID 144107
3,9-Epoxytricyclo[4.2.1.1(2,5)]dec-7-en-10-one, 4-chloro-
CID 539506
12-Oxatetracyclo[5.2.1.1(2,6).1(9,11)]dodec-4-en-10-one, 4-chloro-
CID 562522
4,2,7-Ethanylylidenecyclopenta[b]pyran-9-one, 2,3,4,4a,7,7a-hexahydro-7a-methyl-
CID 570986
11-Oxatetracyclo[4.2.1.1(2,5).1(3,9)]undec-7-en-10-one, 4-bromo-
CID 595188
11-Deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 23258442
11-Chloro-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-11-en-3-one
CID 12727247
11-Bromo-2-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-9-one
CID 22217242
(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125035172
(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125036738
(1S,3R,4S,7S,8R,10S,11R)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125036739
(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130991835

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 130891461) is (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is C[C@]12O[C@H]3C[C@H]4C(=O)[C@@H]3[C@@H]1C=C[C@H]42.
What is the InChIKey of (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is CPNPKQLIWPHUKM-DGQLHWMNSA-N. The full InChI is InChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6-,7+,8+,9-,11-/m1/s1.
What are the key properties of (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 130891461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).