(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene

C15H18 — CID 169451262

IUPAC(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
SMILESC1=CC2C3C[C@@H](C2C1)C1C3[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14/h1-2,4-5,8-15H,3,6-7H2/t8-,9+,10?,11?,12?,13+,14?,15?/m1/s1
InChIKeyXCGKRTHKVBCXLN-RHDPGYFOSA-N
MW198.31 g/mol
LogP3.27
Rot. Bonds

About (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene

(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene (PubChem CID 169451262) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene.

Molecular Properties

Compound Name(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
PubChem CID169451262
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
SMILESC1=CC2C3C[C@@H](C2C1)C1C3[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14/h1-2,4-5,8-15H,3,6-7H2/t8-,9+,10?,11?,12?,13+,14?,15?/m1/s1
InChIKeyXCGKRTHKVBCXLN-RHDPGYFOSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The IUPAC name of (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene (CID 169451262) is (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene.
What is the SMILES notation for (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The canonical SMILES for (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene is C1=CC2C3C[C@@H](C2C1)C1C3[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The InChIKey is XCGKRTHKVBCXLN-RHDPGYFOSA-N. The full InChI is InChI=1S/C15H18/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14/h1-2,4-5,8-15H,3,6-7H2/t8-,9+,10?,11?,12?,13+,14?,15?/m1/s1.
What are the key properties of (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene has a molecular weight of 198.31 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene is sourced from PubChem (CID 169451262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).