(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene

C25H40 — CID 155802526

IUPAC(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKeyKZVSASHATZZHHJ-SBISLLLRSA-N
MW340.60 g/mol
LogP7.25
Rot. Bonds1

About (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene

(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene (PubChem CID 155802526) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene.

Molecular Properties

Compound Name(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
PubChem CID155802526
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKeyKZVSASHATZZHHJ-SBISLLLRSA-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 (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene?
The IUPAC name of (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene (CID 155802526) is (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene.
What is the SMILES notation for (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene?
The canonical SMILES for (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene is CC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C.
What is the InChIKey of (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene?
The InChIKey is KZVSASHATZZHHJ-SBISLLLRSA-N. The full InChI is InChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene?
(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-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 (1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene is sourced from PubChem (CID 155802526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).