(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

C15H16O — CID 98478068

IUPAC(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1[C@@H]2[C@H]([C@H]3[C@H]1[C@@H]1C=C[C@@H]3C1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H16O/c16-15-13-9-3-1-7(5-9)11(13)12-8-2-4-10(6-8)14(12)15/h1-4,7-14H,5-6H2/t7-,8+,9-,10+,11-,12-,13-,14+/m0/s1
InChIKeyZLXHZSNEHVHERY-WOVPAAAZSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds

About (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (PubChem CID 98478068) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.

Molecular Properties

Compound Name(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
PubChem CID98478068
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1[C@@H]2[C@H]([C@H]3[C@H]1[C@@H]1C=C[C@@H]3C1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H16O/c16-15-13-9-3-1-7(5-9)11(13)12-8-2-4-10(6-8)14(12)15/h1-4,7-14H,5-6H2/t7-,8+,9-,10+,11-,12-,13-,14+/m0/s1
InChIKeyZLXHZSNEHVHERY-WOVPAAAZSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one
CID 10679282
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11414353

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The IUPAC name of (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (CID 98478068) is (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.
What is the SMILES notation for (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The canonical SMILES for (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is O=C1[C@@H]2[C@H]([C@H]3[C@H]1[C@@H]1C=C[C@@H]3C1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The InChIKey is ZLXHZSNEHVHERY-WOVPAAAZSA-N. The full InChI is InChI=1S/C15H16O/c16-15-13-9-3-1-7(5-9)11(13)12-8-2-4-10(6-8)14(12)15/h1-4,7-14H,5-6H2/t7-,8+,9-,10+,11-,12-,13-,14+/m0/s1.
What are the key properties of (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is sourced from PubChem (CID 98478068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).