(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one

C18H24O3 — CID 16726706

IUPAC(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one
SMILESC=C[C@H]1C[C@H]2C=CC[C@@H]3CC=CC(OCOC)[C@@]2(C1)C3=O
InChIInChI=1S/C18H24O3/c1-3-13-10-15-8-4-6-14-7-5-9-16(21-12-20-2)18(15,11-13)17(14)19/h3-5,8-9,13-16H,1,6-7,10-12H2,2H3/t13-,14+,15+,16?,18-/m0/s1
InChIKeyMDMJVCZGHOBAAT-RKPARWBMSA-N
MW288.39 g/mol
LogP3.28
Rot. Bonds4

About (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one

(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one (PubChem CID 16726706) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one.

Molecular Properties

Compound Name(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one
PubChem CID16726706
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one
SMILESC=C[C@H]1C[C@H]2C=CC[C@@H]3CC=CC(OCOC)[C@@]2(C1)C3=O
InChIInChI=1S/C18H24O3/c1-3-13-10-15-8-4-6-14-7-5-9-16(21-12-20-2)18(15,11-13)17(14)19/h3-5,8-9,13-16H,1,6-7,10-12H2,2H3/t13-,14+,15+,16?,18-/m0/s1
InChIKeyMDMJVCZGHOBAAT-RKPARWBMSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 10989629
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
CID 16726705
(3S,3aR,6aR)-3-(methoxymethoxymethyl)-5,6,6-trimethyl-3-prop-2-enyl-3a,6a-dihydro-1H-pentalen-2-one
CID 101851263
(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102318454
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]pent-4-en-1-one
CID 102318456
(1R,2R,4S,8R,10Z)-2-ethenyl-9-(methoxymethoxy)tricyclo[6.4.2.04,13]tetradeca-5,10-dien-14-one
CID 102318459
7-(Methoxymethyl)-3,10,11-trimethyltricyclo[7.4.1.01,5]tetradec-7-en-14-one
CID 145339045
(1R,2R,3R,5S,6S)-3-ethyl-2,5-dimethyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 177536292

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one?
The IUPAC name of (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one (CID 16726706) is (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one.
What is the SMILES notation for (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one?
The canonical SMILES for (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one is C=C[C@H]1C[C@H]2C=CC[C@@H]3CC=CC(OCOC)[C@@]2(C1)C3=O.
What is the InChIKey of (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one?
The InChIKey is MDMJVCZGHOBAAT-RKPARWBMSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-13-10-15-8-4-6-14-7-5-9-16(21-12-20-2)18(15,11-13)17(14)19/h3-5,8-9,13-16H,1,6-7,10-12H2,2H3/t13-,14+,15+,16?,18-/m0/s1.
What are the key properties of (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one?
(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one has a molecular weight of 288.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one is sourced from PubChem (CID 16726706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).