(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione

C16H20O2 — CID 98477807

IUPAC(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]12
InChIInChI=1S/C16H20O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyVUPXFCMAVVIOEV-GZRWUIRVSA-N
MW244.33 g/mol
LogP2.46
Rot. Bonds

About (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione

(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione (PubChem CID 98477807) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione.

Molecular Properties

Compound Name(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
PubChem CID98477807
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]12
InChIInChI=1S/C16H20O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyVUPXFCMAVVIOEV-GZRWUIRVSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione?
The IUPAC name of (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione (CID 98477807) is (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione.
What is the SMILES notation for (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione?
The canonical SMILES for (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione is O=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.
What is the InChIKey of (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione?
The InChIKey is VUPXFCMAVVIOEV-GZRWUIRVSA-N. The full InChI is InChI=1S/C16H20O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+/m1/s1.
What are the key properties of (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione?
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione has a molecular weight of 244.33 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione is sourced from PubChem (CID 98477807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).