(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene

C25H40 — CID 163358943

IUPAC(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC3=C(C[C@H]12)[C@]1(C)[C@H]2CC[C@@H](C)[C@]21CC[C@H]3C
InChIInChI=1S/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15-18,20,22H,7-14H2,1-6H3/t16-,17-,18+,20-,22-,23+,24-,25-/m1/s1
InChIKeyZUDOUHDDSIJHEB-IGCMXNHPSA-N
MW340.60 g/mol
LogP7.25
Rot. Bonds1

About (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene

(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene (PubChem CID 163358943) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene.

Molecular Properties

Compound Name(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene
PubChem CID163358943
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC3=C(C[C@H]12)[C@]1(C)[C@H]2CC[C@@H](C)[C@]21CC[C@H]3C
InChIInChI=1S/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15-18,20,22H,7-14H2,1-6H3/t16-,17-,18+,20-,22-,23+,24-,25-/m1/s1
InChIKeyZUDOUHDDSIJHEB-IGCMXNHPSA-N
XLogP7.25
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 ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene?
The IUPAC name of (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene (CID 163358943) is (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene.
What is the SMILES notation for (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene?
The canonical SMILES for (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene is CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C[C@H]12)[C@]1(C)[C@H]2CC[C@@H](C)[C@]21CC[C@H]3C.
What is the InChIKey of (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene?
The InChIKey is ZUDOUHDDSIJHEB-IGCMXNHPSA-N. The full InChI is InChI=1S/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15-18,20,22H,7-14H2,1-6H3/t16-,17-,18+,20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene?
(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene has a molecular weight of 340.60 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene is sourced from PubChem (CID 163358943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).