(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene

C25H40 — CID 163358932

IUPAC(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene
SMILESC/C1=C\C[C@]2(C)CC[C@@H](C(C)C)[C@H]2C/C=C(\C)[C@@H]2CC[C@@H](C)/C2=C/C1
InChIInChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9-10,13,17,19,21,23-24H,7-8,11-12,14-16H2,1-6H3/b18-13+,20-9+,22-10-/t19-,21+,23+,24-,25-/m1/s1
InChIKeyRGXPVTCXXHGAHK-CVLIZMCSSA-N
MW340.60 g/mol
LogP7.72
Rot. Bonds1

About (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene

(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene (PubChem CID 163358932) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene.

Molecular Properties

Compound Name(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene
PubChem CID163358932
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene
SMILESC/C1=C\C[C@]2(C)CC[C@@H](C(C)C)[C@H]2C/C=C(\C)[C@@H]2CC[C@@H](C)/C2=C/C1
InChIInChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9-10,13,17,19,21,23-24H,7-8,11-12,14-16H2,1-6H3/b18-13+,20-9+,22-10-/t19-,21+,23+,24-,25-/m1/s1
InChIKeyRGXPVTCXXHGAHK-CVLIZMCSSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene?
The IUPAC name of (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene (CID 163358932) is (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene.
What is the SMILES notation for (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene?
The canonical SMILES for (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene is C/C1=C\C[C@]2(C)CC[C@@H](C(C)C)[C@H]2C/C=C(\C)[C@@H]2CC[C@@H](C)/C2=C/C1.
What is the InChIKey of (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene?
The InChIKey is RGXPVTCXXHGAHK-CVLIZMCSSA-N. The full InChI is InChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9-10,13,17,19,21,23-24H,7-8,11-12,14-16H2,1-6H3/b18-13+,20-9+,22-10-/t19-,21+,23+,24-,25-/m1/s1.
What are the key properties of (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene?
(1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene has a molecular weight of 340.60 g/mol, XLogP of 7.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5R,6S,9S,11E,14Z,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,14-triene is sourced from PubChem (CID 163358932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).