(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene

C17H20O — CID 125180810

IUPAC(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene
SMILESc1ccc2c(c1)C[C@H]1[C@H]3O[C@H]([C@H]4CCCC[C@H]43)[C@H]21
InChIInChI=1S/C17H20O/c1-2-6-11-10(5-1)9-14-15(11)17-13-8-4-3-7-12(13)16(14)18-17/h1-2,5-6,12-17H,3-4,7-9H2/t12-,13+,14-,15-,16+,17-/m1/s1
InChIKeyZJFYWSBBHUUHRP-IZKTWJBDSA-N
MW240.35 g/mol
LogP3.53
Rot. Bonds

About (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene

(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene (PubChem CID 125180810) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene.

Molecular Properties

Compound Name(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene
PubChem CID125180810
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene
SMILESc1ccc2c(c1)C[C@H]1[C@H]3O[C@H]([C@H]4CCCC[C@H]43)[C@H]21
InChIInChI=1S/C17H20O/c1-2-6-11-10(5-1)9-14-15(11)17-13-8-4-3-7-12(13)16(14)18-17/h1-2,5-6,12-17H,3-4,7-9H2/t12-,13+,14-,15-,16+,17-/m1/s1
InChIKeyZJFYWSBBHUUHRP-IZKTWJBDSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene with MolForge

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Related Compounds

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(1S,9R)-tricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 135034885
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
CID 102239877
(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
CID 22216431
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133443607
9,10-bis(7-bicyclo[4.1.0]heptanyl)-9,10-dihydroanthracene
CID 605597
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 103863044
(1R,9S,15S)-13-methoxytetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,12-tetraene-11,14-dione
CID 10083645
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-5-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 133383705

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene?
The IUPAC name of (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene (CID 125180810) is (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene.
What is the SMILES notation for (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene?
The canonical SMILES for (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene is c1ccc2c(c1)C[C@H]1[C@H]3O[C@H]([C@H]4CCCC[C@H]43)[C@H]21.
What is the InChIKey of (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene?
The InChIKey is ZJFYWSBBHUUHRP-IZKTWJBDSA-N. The full InChI is InChI=1S/C17H20O/c1-2-6-11-10(5-1)9-14-15(11)17-13-8-4-3-7-12(13)16(14)18-17/h1-2,5-6,12-17H,3-4,7-9H2/t12-,13+,14-,15-,16+,17-/m1/s1.
What are the key properties of (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene?
(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene has a molecular weight of 240.35 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene is sourced from PubChem (CID 125180810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).